2024-03-29T13:21:38Zhttp://nur.nu.edu.kz/oai/requestoai:nur.nu.edu.kz:123456789/10232018-08-15T03:49:48Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Balanay, Mannix P.
Kim, Dong Hee
2016-01-19T10:02:55Z
2016-01-19T10:02:55Z
2008
Mannix P. Balanay, Dong Hee Kim; 2008; DFT/TD-DFT molecular design of porphyrin analogues for use in dye-sensitized solar cells; Physical Chemistry Chemical Physics; http://pubs.rsc.org/en/content/articlelanding/2008/cp/b806097e#!divAbstract
http://nur.nu.edu.kz/handle/123456789/1023
Density functional theory (DFT) and time-dependent DFT calculations have been employed to model Zn meso-tetraphenylporphyrin (ZnTPP) complexes having different b-substituents, in order to design an efficient sensitizer for dye-sensitized solar cells. To calculate the excited states of the porphyrin analogues, at least the TD-B3LYP/6-31G* level of theory is needed to replicate the experimental absorption spectra. Solvation results were found to be invariant with respect to the type of model used (PCM vs. C-PCM). Most of the electronic transitions based on Gouterman’s four-orbital model of ZnTPP-A and ZnTPP-B are p - p* transitions, so that cell efficiency can be enhanced by increasing the p-conjugation and electron-withdrawing capability of the bsubstituent.
This proposition was tested by inserting thiophene into the b-substituent of ZnTPP-A
to form a new analogue, ZnTPP-C. Compared with ZnTPP-A and ZnTPP-B, ZnTPP-C has a smaller band gap, which brings LUMO closer to the conduction band of TiO2, and a red-shifted absorption spectrum with higher extinction coefficients, especially in the Q-band position
en
dye-sensitized solar cells
Density functional theory
time-dependent DFT
DFT/TD-DFT molecular design of porphyrin analogues for use in dye-sensitized solar cells
Article
oai:nur.nu.edu.kz:123456789/10342018-08-15T03:49:48Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Fanning, Alan S.
Little, Brent P.
Rahner, Christoph
Utepbergenov, Darkhan
Walther, Zenta
Anderson, James M.
2016-01-22T08:16:28Z
2016-01-22T08:16:28Z
2006
Alan S. Fanning, Brent P. Little, Christoph Rahner, Darkhan Utepbergenov, Zenta Walther, and James M. Anderson; 2006; The Unique-5 and -6 Motifs of ZO-1 Regulate Tight Junction Strand Localization and Scaffolding Properties; Molecular Biology of the Cell
http://nur.nu.edu.kz/handle/123456789/1034
The proper cellular location and sealing of tight junctions is assumed to depend on scaffolding properties of ZO-1, a member of the MAGUK protein family. ZO-1 contains a conserved SH3-GUK module that is separated by a variable region (unique-5), which in other MAGUKs has proven regulatory functions. To identify motifs in ZO-1 critical for its
putative scaffolding functions, we focused on the SH3-GUK module including unique-5 (U5) and unique-6 (U6), a motif immediately C-terminal of the GUK domain. In vitro binding studies reveal U5 is sufficient for occludin binding; U6 reduces the affinity of this binding. In cultured cells, U5 is required for targeting ZO-1 to tight junctions and removal of U6 results in ectopically displaced junction strands containing the modified ZO-1, occludin, and claudin on the lateral cell membrane. These results provide evidence that ZO-1 can control the location of tight junction transmembrane proteins and reveals complex protein binding and targeting signals within its SH3-U5-GUK-U6 region. We review these findings in the context of regulated scaffolding functions of other MAGUK proteins
en
Research Subject Categories::NATURAL SCIENCES::Chemistry
MAGUK protein
The Unique-5 and -6 Motifs of ZO-1 Regulate Tight Junction Strand Localization and Scaffolding Properties
Article
oai:nur.nu.edu.kz:123456789/10382018-08-15T03:49:48Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Artamonov, Mykhaylo
Momotani, Ko
Utepbergenov, Darkhan
Franke, Aaron
Khromov, Alexander
Derewenda, Zygmunt S.
Somlyo, Avril V.
2016-01-25T05:33:25Z
2016-01-25T05:33:25Z
2013
Mykhaylo Artamonov, Ko Momotani, Darkhan Utepbergenov, Aaron Franke, Alexander Khromov, Zygmunt S. Derewenda, Avril V. Somlyo; 2013; The p90 Ribosomal S6 Kinase (RSK) Is a Mediator of Smooth Muscle Contractility; PLoS ONE; http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0058703
http://nur.nu.edu.kz/handle/123456789/1038
In the canonical model of smooth muscle (SM) contraction, the contractile force is generated by phosphorylation of the myosin regulatory light chain (RLC20) by the myosin light chain kinase (MLCK). Moreover, phosphorylation of the myosin targeting subunit (MYPT1) of the RLC20 phosphatase (MLCP) by the RhoA-dependent ROCK kinase, inhibits the phosphatase activity and consequently inhibits dephosphorylation of RLC20 with concomitant increase in contractile force, at constant intracellular [Ca2+]. This pathway is referred to as Ca2+-sensitization. There is, however, emerging evidence suggesting that additional Ser/Thr kinases may contribute to the regulatory pathways in SM. Here, we report data implicating the p90 ribosomal S6 kinase (RSK) in SM contractility. During both Ca2+- and agonist (U46619) induced SM contraction, RSK
inhibition by the highly selective compound BI-D1870 (which has no effect on MLCK or ROCK) resulted in significant suppression of contractile force. Furthermore, phosphorylation levels of RLC20 and MYPT1 were both significantly decreased. Experiments involving the irreversible MLCP inhibitor microcystin-LR, in the absence of Ca2+, revealed that the decrease in phosphorylation levels of RLC20 upon RSK inhibition are not due solely to the increase in the phosphatase activity, but reflect direct or indirect phosphorylation of RLC20 by RSK. Finally, we show that agonist (U46619) stimulation of SM leads to activation of extracellular signal-regulated kinases ERK1/2 and PDK1, consistent with a canonical activation cascade for RSK. Thus, we demonstrate a novel and important physiological function of the p90 ribosomal S6 kinase, which to date has been typically associated with the regulation of gene expression
en
Research Subject Categories::NATURAL SCIENCES::Chemistry
gene expression
The p90 Ribosomal S6 Kinase (RSK) Is a Mediator of Smooth Muscle Contractility
Article
oai:nur.nu.edu.kz:123456789/11612018-08-15T03:49:49Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Khalimon, Andrey
Farha, Philip
Kuzmina, Lyudmila G.
Nikonov, Georgii I.
2016-02-08T03:54:41Z
2016-02-08T03:54:41Z
2011
Andrey Y. Khalimon, Philip Farha, Lyudmila G. Kuzminab, Georgii I. Nikonov; 2011; Catalytic hydroboration by an imido-hydrido complex of Mo(IV); Chemical Communications
http://nur.nu.edu.kz/handle/123456789/1161
The imido-hydrido complex (ArN)Mo(H)(Cl)(PMe3)3 catalyses
a variety of hydroboration reactions, including the first example
of catalytic addition of HBCat to nitriles to form the
bis(borylated) amines RCH2N(BCat)2. The latter species easily
undergoes chemoselective coupling with aldehydes R0C(O)H to
yield imines RCH2NQC(H)R0
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Research Subject Categories::NATURAL SCIENCES::Chemistry
imido-hydrido complex
Catalytic hydroboration by an imido-hydrido complex of Mo(IV)
Article
oai:nur.nu.edu.kz:123456789/11622018-08-15T03:49:51Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Khalimon, Andrey
McLeod, Nicolas A.
Ignatov, Stanislav K.
Okhapkin, Andrey I.
Kuzmina, Lyudmila G.
Howardd, Judith A. K.
Nikonov, Georgii I.
2016-02-08T04:20:05Z
2016-02-08T04:20:05Z
2014
Andrey Y. Khalimon, Nicolas A. McLeod, Stanislav K. Ignatov, Andrey I. Okhapkin, Lyudmila G. Kuzmina, Judith A. K. Howardd, Georgii I. Nikonov; 2014; Multiple coupling of silanes with imido complexes of Mo; Dalton Transactions
http://nur.nu.edu.kz/handle/123456789/1162
The bis(imido) complexes (tBuNv)2Mo(PMe3)(L) (L = PMe3, C2H4) react with up to three equivalents of
silane PhSiH3 to give the imido-bridged disilyl silyl Mo(VI) complex (tBuN){μ-tBuN(SiHPh)2}Mo(H)(SiH2Ph)-
(PMe3)2 (3) studied by NMR, IR and X-ray diffraction. NMR data supported by DFT calculations show that
complex 3 is an unusual example of a silyl hydride of Mo(VI), without significant Si⋯H interaction. Mechanistic
NMR studies revealed that silane addition proceeds in a stepwise manner via a series of Si–H⋯M
agostic and silanimine complexes whose structures were further elucidated by DFT calculations
en
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Research Subject Categories::NATURAL SCIENCES::Chemistry
silanes
Multiple coupling of silanes with imido complexes of Mo
Article
oai:nur.nu.edu.kz:123456789/11632018-08-15T03:49:49Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Khalimon, Andrey
Farhaa, Philip M.
Nikonov, Georgii I.
2016-02-08T04:31:51Z
2016-02-08T04:31:51Z
2015
Andrey Y. Khalimon, Philip M. Farhaa, Georgii I. Nikonov; 2015; Imido–hydrido complexes of Mo(IV): catalysis and mechanistic aspects of hydroboration reactions; Dalton Transactions
http://nur.nu.edu.kz/handle/123456789/1163
Imido–hydrido complexes (ArN)Mo(H)(Cl)(PMe3)3 (1) and (ArN)Mo(H)2(PMe3)3 (2) (Ar = 2,6-diisopropylphenyl)
catalyse a variety of hydroboration reactions, including the rare examples of addition of HBCat to
nitriles to form bis(borylated) amines RCH2N(BCat)2. Stoichiometric reactivity of complexes 1 and 2 with
nitriles and HBCat suggest that catalytic reactions proceed via a series of agostic borylamido and borylamino
complexes. For complex 1, catalysis starts with addition of nitriles across the Mo–H bond to give
(ArN)Mo(Cl)(NvCHR)(PMe3)2; whereas for complex 2 stoichiometric reactions suggest initial addition of
HBCat to form the agostic complex Mo(H)2(PMe3)3(η3-NAr-HBcat)
en
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Research Subject Categories::NATURAL SCIENCES::Chemistry
Imido–hydrido complexes of Mo(IV)
Imido–hydrido complexes of Mo(IV): catalysis and mechanistic aspects of hydroboration reactions
Article
oai:nur.nu.edu.kz:123456789/11642018-08-15T03:49:49Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Khalimon, Andrey
Shaw, Bryan K.
Marwitz, Adam J. V.
Piers, Warren E.
Blackwellc, James M.
Parveza, Masood
2016-02-08T04:41:42Z
2016-02-08T04:41:42Z
2015
Andrey Y. Khalimon, Bryan K. Shaw, Adam J. V. Marwitz, Warren E. Piers, James M. Blackwellc; Masood Parveza; 2015; Photo Lewis acid generators: photorelease of B(C6F5)3 and applications to catalysis; Dalton Transactions
http://nur.nu.edu.kz/handle/123456789/1164
A series of molecules capable of releasing of the strong organometallic Lewis acid B(C6F5)3 upon
exposure to 254 nm light have been developed. These photo Lewis acid generators (PhLAGs) can now
serve as photoinitiators for several important B(C6F5)3-catalyzed reactions. Herein is described the synthesis
of the triphenylsulfonium and diphenyliodonium salts of carbamato- and hydridoborates, their
establishment as PhLAGs, and studies aimed at defining the mechanism of borane release. Factors
affecting these photolytic reactions and the application of this concept to photoinduced hydrosilylation
reactions and construction of siloxane scaffolds are also discussed
en
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Research Subject Categories::NATURAL SCIENCES::Chemistry
Photo Lewis acid generators
Photo Lewis acid generators: photorelease of B(C6F5)3 and applications to catalysis
Article
oai:nur.nu.edu.kz:123456789/21802018-08-15T03:50:01Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Balanay, Mannix P.
Choi, Kyu Seok
Lee, Sang Hee
Kim, Dong Hee
2017-01-06T07:59:51Z
2017-01-06T07:59:51Z
2017-02-15
Balanay, M. P., Choi, K. S., Lee, S. H., & Kim, D. H. (2017). Experimental and theoretical analysis of organic dyes having a double D-π-A configurations for dye-sensitized solar cells. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 173, 361-368. DOI: 10.1016/j.saa.2016.09.020
http://nur.nu.edu.kz/handle/123456789/2180
Two spiro-like organic dyes linked at the thiophene bridge (KS-11 and KS-12) together with the original rod-shaped D-π-A configuration (C1) were designed, synthesized, and characterized based on their electronic structure, and determine the photophysical and photovoltaic properties for its application in dye-sensitized solar cells. Compared to C1, the double D-π-A spiro-like configuration, which consists of two separated light-harvesting moieties, was found to be beneficial to photocurrent generation provided that they are separated properly to prevent intramolecular exciton annihilation. This was observed when KS-11, which is linked at the β-position of the thiophene moiety of D-π-A, was compared with KS-12, where the two D-π-A are linked with an additional thiophene using a α-β linkage. The results show that KS-12 produced a 20% and 17% increase in photovoltaic efficiency under simulated AM 1.5G solar irradiation compared to KS-11 and C1, respectively. This increase in photovoltaic performance is credited mostly to the reduction of recombination effects and the increase in the density of states at the semiconductor surface due to high dye loading and better charge-transfer properties.
en
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density functional theory
Di-anchoring dye
suppression of aggregation
thiophene bridging
triphenylamine
Experimental and theoretical analysis of organic dyes having a double D-π-A configurations for dye-sensitized solar cells
Article
oai:nur.nu.edu.kz:123456789/21992018-08-15T03:50:26Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Utepbergenov, Darkhan
Hennig, Paulina M.
Derewenda, Urszula
Artamonov, Mykhaylo V.
Somlyo, Avril V.
Derewenda, Zygmunt S.
2017-01-06T11:00:12Z
2017-01-06T11:00:12Z
2016-10-01
Utepbergenov, D., Hennig, P. M., Derewenda, U., Artamonov, M. V., Somlyo, A. V., & Derewenda, Z. S. (2016). Bacterial expression, purification and in Vitro phosphorylation of full-length ribosomal S6 kinase 2 (RSK2). PLoS One, 11(10), [e0164343]. DOI: 10.1371/journal.pone.0164343
http://nur.nu.edu.kz/handle/123456789/2199
Ribosomal S6 kinases (RSK) play important roles in cell signaling through the mitogen-activated protein kinase (MAPK) pathway. Each of the four RSK isoforms (RSK1-4) is a single polypeptide chain containing two kinase domains connected by a linker sequence with regulatory phosphorylation sites. Here, we demonstrate that full-length RSK2 - which is implicated in several types of cancer, and which is linked to the genetic Coffin-Lowry syndrome - can be overexpressed with high yields in Escherichia coli as a fusion with maltose binding protein (MBP), and can be purified to homogeneity after proteolytic removal of MBP by affinity and size-exclusion chromatography. The purified protein can be fully activated in vitro by phosphorylation with protein kinases ERK2 and PDK1. Compared to full-length RSK2 purified from insect host cells, the bacterially expressed and phosphorylated murine RSK2 shows the same levels of catalytic activity after phosphorylation, and sensitivity to inhibition by RSK-specific inhibitor SL0101. Interestingly, we detect low levels of phosphorylation in the nascent RSK2 on Ser386, owing to autocatalysis by the C-terminal domain, independent of ERK. This observation has implications for in vivo signaling, as it suggests that full activation of RSK2 by PDK1 alone is possible, circumventing at least in some cases the requirement for ERK.
en
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Ribosomal Protein S6 Kinases
Phosphorylation
In Vitro Techniques
Bacterial expression, purification and in Vitro phosphorylation of full-length ribosomal S6 kinase 2 (RSK2)
Article
oai:nur.nu.edu.kz:123456789/27912018-08-15T03:50:16Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Gudun, Kristina
Elemessova, Zarina
Khamkhash, Laura
Ralchenko, Ekaterina
Bukasov, Rostislav
2017-11-13T08:26:20Z
2017-11-13T08:26:20Z
2017-04-27
Gudun Kristina et al.(>4), 2017(April 27), Commercial Gold Nanoparticles on Untreated Aluminum Foil: Versatile, Sensitive, and Cost-Effective SERS Substrate, Journal of Nanomaterials, Volume 2017, 8 pages
https://doi.org/10.1155/2017/9182025
http://nur.nu.edu.kz/handle/123456789/2791
We introduce low-cost, tunable, hybrid SERS substrate of commercial gold nanoparticles on untreated aluminum foil (AuNPs@AlF). Two or three AuNP centrifugation/resuspension cycles are proven to be critical in the assay preparation.The limits of detection (LODs) for 4-nitrobenzenethiol (NBT) and crystal violet (CV) on this substrate are about 0.12nM and 0.19 nM, respectively, while maximum analytical SERS enhancement factors (AEFs) are about 107. In comparative assays LODs for CV
measured on AuNPs@Au film and AuNPs@glass are about 0.35 nM and 2 nM, respectively. The LOD for melamine detected on AuNPs@ Al foil is 27 ppb with 3 orders of magnitude for linear response range. Overall, AuNPs@AlF demonstrated competitive
performance in comparison with AuNPs@Au film substrate in SERS detection of CV, NBT, andmelamine. To check the versatility of the AuNPs@AlF substrate we also detectedKNO3 with LODs of 0.7mMand SERS EF around 2 × 103, which is on the same order with SERS EF reported for this compound in the literature.
en
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Open Access - the content is available to the general public
Attribution-NonCommercial-ShareAlike 3.0 United States
substrate
nanoparticles
aluminum foil
Commercial Gold Nanoparticles on Untreated Aluminum Foil: Versatile, Sensitive, and Cost-Effective SERS Substrate
Article
oai:nur.nu.edu.kz:123456789/28172018-08-15T03:50:15Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
El-Sharkawy, Islam
Sherif, Sherif
Abdulla, Mahboob
Jayasankar, Subramanian
2017-11-14T11:41:12Z
2017-11-14T11:41:12Z
2017-01-11
El-Sharkawy Islam et al.(>3), 2017(January 11), Plum Fruit Development Occurs via Gibberellin±Sensitive and ±Insensitive DELLA Repressors, Plos One
doi:10.1371/journal.pone.0169440
http://nur.nu.edu.kz/handle/123456789/2817
Fruit growth depends on highly coordinated hormonal activities. The phytohormone gibberellin(GA) promotes growth by triggering degradation of the growth-repressing DELLA proteins; however, the extent to which such proteins contribute to GA-mediated fruit development remains to be clarified. Three new plum genes encoding DELLA proteins, PslGAI, PslRGL and PslRGA were isolated and functionally characterized. Analysis of expression profile during fruit development suggested that PslDELLA are transcriptionally regulated during flower and fruit ontogeny with potential positive regulation by GA and ethylene, depending on organ and developmental stage. PslGAI and PslRGL deduced proteins contain all domains present in typical DELLA proteins. However, PslRGA exhibited a degenerated DELLA domain and subsequently lacks in GID1±DELLA interaction property. PslDELLA±overexpression in WT Arabidopsis caused dramatic disruption in overall growth including root length, stem elongation, plant architecture, flower structure, fertility, and considerable retardation in development due to dramatic distortion in GA-metabolic pathway.GA treatment enhanced PslGAI/PslRGL interaction with PslGID1 receptors, causing protein destabilization and relief of growth-restraining effect. By contrast, PslRGA protein was not degraded by GA due to its inability to interact with PslGID1. Relative to other PslDELLA± mutants, PslRGA±plants displayed stronger constitutive repressive growth that was irreversible by GA application. The present results describe additional complexities in GA-signalling during plum fruit development, which may be particularly important to optimize successful reproductive growth.
en
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phytohormone gibberellin(GA)
DELLA proteins
fruit growth
mutants
Research Subject Categories::NATURAL SCIENCES::Chemistry
Plum Fruit Development Occurs via Gibberellin±Sensitive and ±Insensitive DELLA Repressors
Article
oai:nur.nu.edu.kz:123456789/28842018-08-15T03:50:17Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Akhmetova, Nuriya
Kaliyeva, Laura
O'Reilly, Robert J.
2017-12-14T04:26:24Z
2017-12-14T04:26:24Z
2016-11-01
Nuriya Akhmetova, Laura Kaliyeva, Robert J. O'Reilly, Assessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energies, In Chemical Data Collections, Volumes 5–6, 2016, Pages 28-35
24058300
https://www.sciencedirect.com/science/article/pii/S2405830016300428
http://nur.nu.edu.kz/handle/123456789/2884
Abstract In this article, the performance of a wide range of conventional and double-hybrid DFT methods (in conjunction with Dunning basis sets of double-, triple- and quadruple-zeta quality), as well as a number of Gaussian-n thermochemical protocols are assessed for their ability to compute accurate homolytic N–F bond dissociation energies (BDEs). Their performance is evaluated against a previously reported set of 31 highly accurate gas-phase N–F BDEs obtained using the benchmark-quality W2w thermochemical protocol (See: R.J. O'Reilly, A. Karton, L. Radom, J. Phys. Chem. A2011, 115, 5496.). Out of all of the DFT/basis set combinations investigated, ωB97 and M06-2X (in conjunction with the aug'-cc-pVDZ basis set) offer the lowest mean absolute deviations (MADs= 2.4 and 2.7kJ mol–1, respectively). Of the Gaussian-n procedures, G3X offers the best performance (MAD= 1.4kJ mol–1), whilst the significantly more economical G3X(MP2)-RAD method also offers excellent performance (MAD= 1.8kJ mol–1).
en
© 2016 Elsevier B.V. All rights reserved.
N-fluoro
Homolytic cleavage
Bond dissociation energy
DFT
Gaussian-n
Assessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energies
Article
oai:nur.nu.edu.kz:123456789/29052018-08-15T03:50:17Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Garifullina, Ainash
Mahboob, Abdulla
O'Reilly, Robert J.
2017-12-14T09:26:52Z
2017-12-14T09:26:52Z
2016-08-01
Ainash Garifullina, Abdulla Mahboob, Robert J. O'Reilly, A dataset of homolytic C–Cl bond dissociation energies obtained by means of W1w theory, In Chemical Data Collections, Volumes 3–4, 2016, Pages 21-25
24058300
https://www.sciencedirect.com/science/article/pii/S2405830016300179
http://nur.nu.edu.kz/handle/123456789/2905
Abstract We herein report a dataset of 28 homolytic C–Cl bond dissociation energies (BDEs) (to be known as the CCl28 dataset), obtained using the benchmark-quality W1w thermochemical protocol. This set contains chlorinated organic molecules that consist of either sp3-, sp2- or sp-hybridized C–Cl bonds. The species in this set have C–Cl BDEs (at 298K) that differ by as much as 168.4kJ mol–1, with allyl chloride having the lowest BDE (291.7kJ mol–1) and 1-chloroprop-1-yne having the largest (460.1kJ mol–1). Given the benchmark quality of the CCl28 dataset, it may serve as a useful reference for assessing the performance of more approximate quantum chemical methods, such as density functional theory (DFT) and double-hybrid DFT methods.
en
© 2016 Elsevier B.V. All rights reserved.
Chloroalkane
W1w theory
Homolytic cleavage
Bond dissociation energy
A dataset of homolytic C–Cl bond dissociation energies obtained by means of W1w theory
Article
oai:nur.nu.edu.kz:123456789/29072018-08-15T03:50:17Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Yertisbayeva, Aigerim
Salkenova, Zarina
Sembayeva, Aliya
O'Reilly, Robert J.
2017-12-15T03:05:36Z
2017-12-15T03:05:36Z
2017-08-01
Aigerim Yertisbayeva, Zarina Salkenova, Aliya Sembayeva, Robert J. O'Reilly, Fragmentation of 1,4,2-oxaselenazoles as a route to isoselenocyanates–A high-level CBS-QB3 study, In Chemical Data Collections, Volumes 9–10, 2017, Pages 98-103
24058300
https://www.sciencedirect.com/science/article/pii/S2405830017300538
http://nur.nu.edu.kz/handle/123456789/2907
Abstract In this study, the thermodynamics and barrier heights associated with the fragmentation reactions of a set of fifteen 1,4,2-oxaselenazoles into isoselenocyanates (molecules with promising anticancer activity) and carbonyl derivatives, have been studied using the high-level CBS-QB3 quantum chemical protocol. Of the systems studied, attachment of a CF3-substituent at the C5-position affords the system with the largest gas-phase free energy barrier (190.1kJ mol–1), whilst substitution at the C5-position with two –NMe2 substituents affords a heterocycle with the lowest free energy barrier (67.8kJ mol–1). The presence of solvent (acetonitrile) was shown to reduce the free energy barriers in all cases, with the two systems mentioned above having condensed-phase free energy barriers of 180.8 and 42.0kJ mol–1, respectively.
en
© 2017 Published by Elsevier B.V.
1,4,2-oxaselenazole
Isoselenocyanate
Fragmentation
CBS-QB3
Bell-Evans-Polanyi
Fragmentation of 1,4,2-oxaselenazoles as a route to isoselenocyanates–A high-level CBS-QB3 study
Article
oai:nur.nu.edu.kz:123456789/29082018-08-15T03:50:17Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Stambekova, Dana
O'Reilly, Robert J.
2017-12-15T03:08:09Z
2017-12-15T03:08:09Z
2017-08-01
Dana Stambekova, Robert J. O'Reilly, A high-level G4(MP2) thermochemical study of the relative energies of the N-chlorinated isomers formed upon chlorination of cytosine, In Chemical Data Collections, Volumes 9–10, 2017, Pages 220-228
24058300
https://www.sciencedirect.com/science/article/pii/S2405830017300599
http://nur.nu.edu.kz/handle/123456789/2908
Abstract Although the relative energies of the various tautomers of cytosine and 5-chlorocytosine have been studied in detail, little is known about the relative energies of the N-chlorinated isomers of cytosine. N-chlorination of cytosine is known to occur when cytosine is exposed to hypochlorous acid, a potent oxidant that is formed during the inflammatory process, and is presumed to have consequences concerning, for example, the structural integrity of DNA and RNA. In this study, the high-level G4(MP2) thermochemical protocol has been employed in studying the relative gas-phase free energies of thirty isomers that may be formed upon N-chlorination of cytosine. Using free energy of solvation corrections obtained by way of continuum models (CPCM and SMD), an approximation of the effect of aqueous solvation on the relative energies of the isomers has also been taken into account. In both the gas- and aqueous-phases, the lowest energy isomer is an exocyclic N-chloroimino derivative.
en
© 2017 Elsevier B.V. All rights reserved.
N-chlorocytosine
Myeloperoxidase
G4(MP2)
DNA
Nucleobases
A high-level G4(MP2) thermochemical study of the relative energies of the N-chlorinated isomers formed upon chlorination of cytosine
Article
oai:nur.nu.edu.kz:123456789/29152018-08-15T03:50:18Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Kazakbayeva, Zhanna
Zhumagali, Shingis
Mahboob, Abdulla
O'Reilly, Robert J.
2017-12-15T03:43:21Z
2017-12-15T03:43:21Z
2016-05-01
Zhanna Kazakbayeva, Shingis Zhumagali, Abdulla Mahboob, Robert J. O'Reilly, Homolytic C–Br bond dissociation energies obtained by means of the G4 thermochemical protocol, In Chemical Data Collections, Volume 2, 2016, Pages 43-48
24058300
https://www.sciencedirect.com/science/article/pii/S2405830016300052
http://nur.nu.edu.kz/handle/123456789/2915
Abstract Knowledge of the energies required to induce homolytic cleavage of the C–Br bonds of brominated organic molecules, a process that affords carbon-centered radicals and Br•, is of fundamental importance. Although some data pertaining to the strength of C–Br bonds can already be found in the literature, the chemical diversity of the species for which bond dissociation energies (BDEs) are available is somewhat limited. In this data article, we report a comprehensive set of homolytic C–Br BDEs, obtained using the G4 thermochemical protocol, for brominated organic molecules with wide structural diversity. The species in this set have C–Br BDEs (at 298K) that differ by as much as 188.3kJmol–1, with α-bromoalanine having the lowest BDE (214.1kJmol–1) and 1-bromobut-1-yne having the largest (402.4kJmol–1). Of particular relevance to biological systems are the BDEs of 8-bromoguanine (345.3kJmol–1), 8-bromoadenine (345.6kJmol–1), 5-bromocytosine (348.8kJmol–1) and 5-bromouracil (350.3kJmol–1).
en
© 2016 Elsevier B.V. All rights reserved.
Bromoalkane
G4 theory
Homolytic cleavage
Bond dissociation energy
Nucleobase
Homolytic C–Br bond dissociation energies obtained by means of the G4 thermochemical protocol
Article
oai:nur.nu.edu.kz:123456789/29382018-08-15T03:50:19Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Balanay, Mannix P.
Kim, Dong Hee
2017-12-15T06:04:03Z
2017-12-15T06:04:03Z
2015-03-01
Mannix P. Balanay, Dong Hee Kim, Molecular engineering of donor–acceptor co-polymers for bulk heterojunction solar cells, In Computational and Theoretical Chemistry, Volume 1055, 2015, Pages 15-24
2210271X
https://www.sciencedirect.com/science/article/pii/S2210271X14005465
http://nur.nu.edu.kz/handle/123456789/2938
Abstract We report a computational modeling, based on DFT and TD-DFT methodologies, on the structural, electronic, and optical properties of different donor–acceptor co-polymer system in bulk heterojunction solar cells. The donor moieties that were considered were the derivatives of thienocyclopentathiophene, fluorene, and thienobenzothiophene. We utilized for the acceptor groups the moieties of thieno[3,4-b]pyrrole-4,6-dione; thieno[3,4-b] thiophene-4,6-dione; tetrafluoro-1,3-dihydrothieno[3,4-c]thiophene and its non-fluorinated counterpart; various electron-donating substituents within the fused π-conjugated polymer system; and 3-fluoroselenophenothiophene. Among the donor–acceptor combination, the best in terms of molecular energy levels, energetic driving force, maximum absorption, calculated open-circuit voltage, reorganization energies, ionization potential, and electron affinity are poly[(bisthieno(bisthieno[3,2-b:2′,3′-d]thiophene)- alt-(5-alkyl-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione)] and poly[(4,8-dimethyl[1,3] oxazolo[5,4-f][1,3]benzoxazole)- alt-(thieno[3,4-d]pyrimidine)].
en
Copyright © 2014 Elsevier B.V. All rights reserved.
Density functional theory
Exchange–correlation functionals
Oligomer extrapolation technique
Reorganization energies
Excitation energies
Molecular engineering of donor–acceptor co-polymers for bulk heterojunction solar cells
Article
oai:nur.nu.edu.kz:123456789/29412018-08-15T03:50:18Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Balanay, Mannix P.
Enopia, Camille Marie G.
Lee, Sang Hee
Kim, Dong Hee
2017-12-15T06:15:38Z
2017-12-15T06:15:38Z
2015-04-05
Mannix P. Balanay, Camille Marie G. Enopia, Sang Hee Lee, Dong Hee Kim, Theoretical design of triphenylamine-based derivatives with asymmetric D–D–π–A configuration for dye-sensitized solar cells, In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 140, 2015, Pages 382-391
13861425
https://www.sciencedirect.com/science/article/pii/S1386142515000128
http://nur.nu.edu.kz/handle/123456789/2941
Abstract The use of theoretical techniques in the structural development of dye-sensitized solar cells helps in the efficient screening of the dyes. To properly rationalize the dye’s design process, benchmark calculations were conducted using long-range corrected exchange–correlation (xc) functionals with varying separation parameters to be able to predict the excited-state energies of triphenylamine-based dyes, namely: PPS, PSP, and PSS, wherein they differ at the π-conjugated bridge using thiophene and/or phenyl moieties. The results show that LC-ωPBE xc functional with an optimized parameter provided better correlation with the experimental results compared to the other functionals. The relative shifts of the absorption spectra, light harvesting efficiency, normal dipole moments, as well as the ionization potentials and electron affinities of the dyes were well-correlated with the experimental data. A new set of dyes was designed in an effort to increase its solar cell efficiency that was patterned after PSS with an additional donor moiety such as fluorene, cyclopentaindole, and pyrene attached asymmetrically at the triphenylamine ring. Among the newly designed dyes, analogs that contain 4-phenyl-1,2,3,4-tetrahydrocyclopenta[b]indole (I) and pyrido[2,3,4-5-imn]phenanthridine-5,10(4H,9H)-dione (P2) as the additional donor moiety produced the best photophysical properties and charge-transfer characteristics for a promising dye for solar cell applications.
en
Copyright © 2015 Elsevier B.V. All rights reserved.
Density functional theory
Long-range corrected functional
Electron injection
Dye regeneration
Reorganization energy
Electron lifetime
Theoretical design of triphenylamine-based derivatives with asymmetric D–D–π–A configuration for dye-sensitized solar cells
Article
oai:nur.nu.edu.kz:123456789/29442018-08-15T03:50:18Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Yu, Li-Juan
Sarrami, Farzaneh
O’Reilly, Robert J.
Karton, Amir
2017-12-15T06:25:46Z
2017-12-15T06:25:46Z
2015-09-08
Li-Juan Yu, Farzaneh Sarrami, Robert J. O’Reilly, Amir Karton, Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles’ heel for DFT and standard ab initio procedures, In Chemical Physics, Volume 458, 2015, Pages 1-8
03010104
https://www.sciencedirect.com/science/article/pii/S0301010415001895
http://nur.nu.edu.kz/handle/123456789/2944
Abstract We introduce a database of 20 accurate cycloreversion barrier heights of 5-membered heterocyclic rings (to be known as the CRBH20 database). In these reactions, dioxazole and oxathiazole rings are fragmented to form isocyanates, isothiocyanates, and carbonyls. The reference reaction barrier heights are obtained by means of the high-level, ab initio W1-F12 and W1w thermochemical protocols. We evaluate the performance of 65 contemporary density functional theory (DFT) and double-hybrid DFT (DHDFT) procedures. The CRBH20 database represents an extremely challenging test for these methods. Most of the conventional DFT functionals (74%) result in root-mean-square deviations (RMSDs) between 10 and 81kJmol−1. The rest of the DFT functionals attain RMSDs=5−10kJmol−1. Of the 12 tested DHDFT functionals, only five result in RMSDs<10kJmol−1. The CRBH20 dataset also proves to be a surprisingly challenging target for composite and standard ab initio procedures.
en
Copyright © 2015 Elsevier B.V. All rights reserved.
Cycloreversion
Cycloelimination
Density functional theory
G4 theory
W1 theory
Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles’ heel for DFT and standard ab initio procedures
Article
oai:nur.nu.edu.kz:123456789/29482018-08-15T03:50:19Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Lam, Kevin
Geiger, William E.
2017-12-20T02:57:02Z
2017-12-20T02:57:02Z
2017-05-15
Kevin Lam, William E. Geiger, Corrigendum to “Synthesis and anodic electrochemistry of cymanquine and related complexes” [J. Organomet. Chem. 817 (15 August 2016) 15–20], In Journal of Organometallic Chemistry, Volumes 836–837, 2017, Page 100
0022328X
https://www.sciencedirect.com/science/article/pii/S0022328X17301791
http://nur.nu.edu.kz/handle/123456789/2948
The authors regret that the oxidation potentials given for compound 5 in the paper are incorrect. The correct values, referenced to ferrocene, are 0.88 V for the first oxidation and 1.14 V for the second oxidation.
en
© 2016 Elsevier B.V. All rights reserved.
Corrigendum to “Synthesis and anodic electrochemistry of cymanquine and related complexes” [J. Organomet. Chem. 817 (15 August 2016) 15–20]
Article
oai:nur.nu.edu.kz:123456789/29522018-08-15T03:50:19Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Sembayeva, Aliya
Berhane, Beniam
Carr, Jason A.
2017-12-20T03:16:28Z
2017-12-20T03:16:28Z
2017-04-06
Aliya Sembayeva, Beniam Berhane, Jason A. Carr, Lipase-mediated regioselective modifications of macrolactonic sophorolipids, In Tetrahedron, Volume 73, Issue 14, 2017, Pages 1873-1880
00404020
https://www.sciencedirect.com/science/article/pii/S0040402017301825
http://nur.nu.edu.kz/handle/123456789/2952
Abstract Chemoenzymatic synthesis and modification of well-defined macrolactonic sophorolipid (SLML) analogues via a series of successive regioselective de-esterification/transesterification reactions is investigated. Of the lipases screened, Candida antartica lipase- B (Novozyme-435) successfully deacylated the C-6′ acetoxy group of natural and peracylated SLMLs. Subsequent transesterification with acylating agents (esters of fatty acids) was successful only with the C-6′ deacetylated natural SLML providing an avenue to well-defined analogues of varying amphilicity. The macrolactonic motif was essential for enzymatic recognition of the sophorose rings of these complex glycolipids. In the absence of the lactonic motif, the peracylated sophorose rings are not deacylated, rather the carboxyl end of the non-lactonic forms that was preferentially transesterified. All macrolactonic derivatives were characterized by IR, 1H, 13C, 1H-1H and 1H-13C NMR spectroscopy, as well as HRMS where applicable.
en
© 2017 Elsevier Ltd. All rights reserved.
Sophorolipids
Glycolipids
Lipases
NMR spectroscopy
Lactone
Fatty acid esters
Biosurfactant
Lipase-mediated regioselective modifications of macrolactonic sophorolipids
Article
oai:nur.nu.edu.kz:123456789/29532018-08-15T03:50:19Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Wang, Kunjie
Ji, Qingjuan
Li, Hongxia
Guan, Feng
Zhang, Deyi
Feng, Huixia
Fan, Haiyan
2017-12-20T03:21:01Z
2017-12-20T03:21:01Z
2017-01-01
Kunjie Wang, Qingjuan Ji, Hongxia Li, Feng Guan, Deyi Zhang, Huixia Feng, Haiyan Fan, Synthesis and antibacterial activity of silver@carbon nanocomposites, In Journal of Inorganic Biochemistry, Volume 166, 2017, Pages 64-67
01620134
https://www.sciencedirect.com/science/article/pii/S0162013416303737
http://nur.nu.edu.kz/handle/123456789/2953
Abstract In this work, hollow multiple-Ag-nanoclustes- C-shell nanocomposites (Ag@C) were synthesized by using silane coupling agent to graft carbon dots (CDs) with silver nanoparticles (AgNPs). CDs act as coating and stabilizing agent, protecting AgNPs from aggregation and oxidation. The resulting Ag@C nanocomposites demonstrate strong bactericidal effect against both gram-negative and gram-positive bacteria in the disk diffusion test. Cellular toxicity evaluation was performed using MTT assay. Meanwhile, the as-prepared Ag@C nanocomposites show a good biocompatibility.
en
© 2016 Elsevier Inc. All rights reserved.
Silver@carbon
Nanocomposites
Antibacterial
Carbon dots
Synthesis and antibacterial activity of silver@carbon nanocomposites
Article
oai:nur.nu.edu.kz:123456789/29552018-08-15T03:50:19Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Lam, Kevin
Van Wyck, Stephen J.
Geiger, William E.
2017-12-20T03:28:57Z
2017-12-20T03:28:57Z
2017-08-15
Kevin Lam, Stephen J. Van Wyck, William E. Geiger, One-electron oxidation of chloroquine, cymanquine, and related aminoquinolines in nonaqueous media, In Journal of Electroanalytical Chemistry, Volume 799, 2017, Pages 531-537
15726657
https://www.sciencedirect.com/science/article/pii/S1572665717304708
http://nur.nu.edu.kz/handle/123456789/2955
Abstract The anodic oxidation of a series of secondary-amine-substituted chloroquinoline derivatives, 1–5, has been studied in dichloromethane/0.05M [NBu4][B(C6F5)4]. Compounds 4 and 5 contain organometallic moieties of the cymantrene family as part of the amine group. All five compounds undergo an electrochemically irreversible one-electron oxidation. For compounds 2–4, this occurs at the secondary amine group (0.86 to 0.98V vs ferrocene). The oxidations of others occur at tertiary amines located either in the side chain of the quinoline secondary amine (1, 0.68V) or in the cyclopentadienyl ring of the cymantrene moiety (5, 0.82V). The anodic reaction products have been isolated and shown to be ring-nitrogen protonated aminochloroquinolinium ions. Abstraction of a hydrogen atom from the solvent by the putative aminochloroquinoline radical cation is thought to be responsible for formation of the protonated oxidation product. Cathodic reduction of the latter regenerates the neutral starting material in an overall chemically reversible process that mimics a simple acid/base reaction at the quinoline ring nitrogen.
en
© 2017 Elsevier B.V. All rights reserved.
Quinoline oxidation
Radical cation
H-atom capture
Aliphatic amine oxidation
Cymantrene
Quinoline-cymantrene conjugate
One-electron oxidation of chloroquine, cymanquine, and related aminoquinolines in nonaqueous media
Article
oai:nur.nu.edu.kz:123456789/29572018-08-15T03:50:19Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Lam, Kevin
Geiger, William E.
2017-12-20T03:38:40Z
2017-12-20T03:38:40Z
2016-08-15
Kevin Lam, William E. Geiger, Synthesis and anodic electrochemistry of cymanquine and related complexes, In Journal of Organometallic Chemistry, Volume 817, 2016, Pages 15-20
0022328X
https://www.sciencedirect.com/science/article/pii/S0022328X16301954
http://nur.nu.edu.kz/handle/123456789/2957
Abstract Three compounds have been prepared in which a 4-aminochloroquinoline moiety is covalently linked to a cyclopentadienyl manganese tricarbonyl moiety. One of these (“cymanquine”, 4) is the analogue of the potent antimalarial drug ferroquine in which an FeCp group has been replaced by a Mn(CO)3 group. The anodic electrochemistry of the new compounds was investigated in dichloromethane, using [NBu4][B(C6F5)4] as the supporting electrolyte. Compared to ferroquine, oxidations of the new compounds occur at considerably more positive potentials and are highly irreversible, being located at their amine groups rather than at the organometallic center.
en
© 2016 Elsevier B.V. All rights reserved.
Bioorganometallic
Cymantrene
Ferroquine
Chloroquinoline
Anodic oxidation
Weakly coordinating anion
Synthesis and anodic electrochemistry of cymanquine and related complexes
Article
oai:nur.nu.edu.kz:123456789/29662018-08-15T03:50:19Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Ould Ely, T.
Batyrbekuly, D.
Sugurbekov, Y.
Stambekova, D.
Doherty, M.F.
Bakenov, Z.
2017-12-20T09:05:06Z
2017-12-20T09:05:06Z
2017-01-01
T. Ould Ely, D. Batyrbekuly, Y. Sugurbekov, D. Stambekova, M.F. Doherty, Z. Bakenov, Synthesis and Characterization of Silicon Based Anode Materials, In Materials Today: Proceedings, Volume 4, Issue 3, Part A, 2017, Pages 4502-4511
22147853
https://www.sciencedirect.com/science/article/pii/S2214785317305771
http://nur.nu.edu.kz/handle/123456789/2966
Abstract We have synthesized amorphous silicon-nanomaterials displaying high capacity and stable cyclability using an original organometallic approach. The method is based on the decomposition of silicon compounds 1Si-P1-U-2016 and 1Si-P2-C-2016, where silicon is bound to four atoms bearing an electron-withdrawing group on the β-position. These compounds decompose under argon at temperature below 500 °C. Scanning Electron Microscopy displays particles with size less than 50 nm, considerably smaller than the critical size above which silicon nanostructures will pulverize [1]. The nanosilicon particles, remain amorphous upon sintering under argon at 1150 °C, and crystallize only above 1400 °C in air, yielding SiO2 (Tetragonal, space group P41212). The silicon nanoparticles show excellent cycling performance, retaining a specific capacity of 1000 mAh g-1, and maintain more than 98% of its initial reversible capacity after 150 cycles. High specific capacity and stable cycle performance of the synthesized silicon makes it a promising anode material for lithium ion batteries
en
© 2017 Elsevier Ltd. All rights reserved.
rechargeable lithium-ion battery
anode material
silicon nanoparticle
Synthesis and Characterization of Silicon Based Anode Materials
Article
oai:nur.nu.edu.kz:123456789/29722018-08-15T03:50:18Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Zhang, Yongguang
Zhao, Yan
Bakenov, Zhumabay
Tuiyebayeva, Madina
Konarov, Aishuak
Chen, P.
2017-12-20T09:48:29Z
2017-12-20T09:48:29Z
2014-10-10
Yongguang Zhang, Yan Zhao, Zhumabay Bakenov, Madina Tuiyebayeva, Aishuak Konarov, P. Chen, Synthesis of Hierarchical Porous Sulfur/Polypyrrole/Multiwalled Carbon Nanotube Composite Cathode for Lithium Batteries, In Electrochimica Acta, Volume 143, 2014, Pages 49-55
00134686
https://www.sciencedirect.com/science/article/pii/S0013468614015850
http://nur.nu.edu.kz/handle/123456789/2972
Abstract A novel porous sulfur/polypyrrole/multiwalled carbon nanotube composite (S/PPy/MWNT) was synthesized via in situ polymerization of pyrrole monomer with nano-sulfur and MWNT aqueous suspension followed by a low temperature heat-treatment. Scanning electronic microscopy revealed the formation of a highly hierarchical mesoporous and macroporous structure. High resolution transmission electronic microscopy confirmed homogeneous dispersion of S, PPy and MWNT in the composite. In this composite, polypyrrole with its high adhesion ability to MWNT acts as a conductive binder to connect sulfur and MWNT matrix, as well as absorbs polysulfides into its porous structure positively affecting the composite performance as a cathode in a Li/S cell. The resulting S/PPy/MWNT composite cathode exhibited greatly enhanced cyclability and delivered a reversible discharge capacity of 751 mAh g−1 after 100 cycles at 0.2C.
en
Copyright © 2014 Elsevier Ltd. All rights reserved.
Hierarchical porous structure
Lithium/Sulfur battery
Nanostructured sulfur cathode
Sulfur/Polypyrrole/Multiwalled carbon nanotube composite
Synthesis of Hierarchical Porous Sulfur/Polypyrrole/Multiwalled Carbon Nanotube Composite Cathode for Lithium Batteries
Article
oai:nur.nu.edu.kz:123456789/29792018-08-15T03:50:19Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Kussainova, Ardak M.
Akselrud, Lev G.
Suen, Nian-Tzu
Voss, Leonard
Stoyko, Stanislav
Bobev, Svilen
2017-12-21T03:31:43Z
2017-12-21T03:31:43Z
2016-01-01
Ardak M. Kussainova, Lev G. Akselrud, Nian-Tzu Suen, Leonard Voss, Stanislav Stoyko, Svilen Bobev, Synthesis, crystal and electronic structure of the quaternary sulfides Ln2CuMS5 (Ln=La, Ce; M=Sb, Bi), In Journal of Solid State Chemistry, Volume 233, 2016, Pages 269-276
00224596
https://www.sciencedirect.com/science/article/pii/S0022459615302280
http://nur.nu.edu.kz/handle/123456789/2979
Abstract The series of quaternary sulfides with general formula Ln2CuMS5 (Ln=La, Ce; M=Sb, Bi) have been synthesized by solid-state reactions. Three representative members have been structurally characterized by single-crystal X-ray diffraction. La2CuSbS5 crystallizes in a new structure type (space group Ima2 (no. 46), Z=4, a=13.401(2)Å, b=7.592(1)Å, c=7.598(1)Å, V=773.1(3)Å3). The bismuth analogs of composition La2CuBiS5 and Ce2CuBiS5 crystallize with the La2CuInSe5 structure type (space group Pnma (no. 62), Z=4). Lattice parameters for La2CuBiS5: a=11.9213(5)Å, b=3.9967(2)Å, c=17.0537(8)Å, V=812.56(7)Å3; lattice parameters for Ce2CuBiS5: a=11.9179(15)Å, b=3.9596(5)Å, c=16.955(2)Å, V=800.13(17)Å3). The similarities and the differences between the two structures are discussed. Electronic structure calculations for La2CuSbS5 and La2CuBiS5 are also presented; they suggest semiconducting behavior with energy gaps exceeding 1.7eV.
en
Published by Elsevier Inc.
Quaternary chalcogenides
Crystal structure
Electronic structure
Rare-earth metals
Synthesis, crystal and electronic structure of the quaternary sulfides Ln2CuMS5 (Ln=La, Ce; M=Sb, Bi)
Article
oai:nur.nu.edu.kz:123456789/29842018-08-15T03:50:20Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Sukhikh, T.S.
Komarov, V.Yu.
Konchenko, S.N.
Benassi, E.
2017-12-21T03:48:23Z
2017-12-21T03:48:23Z
2018-01-08
T.S. Sukhikh, V.Yu. Komarov, S.N. Konchenko, E. Benassi, The hows and whys of peculiar coordination of 4-amino-2,1,3-benzothiadiazole, In Polyhedron, Volume 139, 2018, Pages 33-43
02775387
https://www.sciencedirect.com/science/article/pii/S0277538717306356
http://nur.nu.edu.kz/handle/123456789/2984
Abstract 4-Amino-2,1,3-benzothiadiazole (L) and its model complexes with Cu+, Zn2+, Ag+ and Cd2+ have been computationally investigated in order to reveal the origins of coordination preferences of this multidentate ligand. The computational description is consistent with the analysis of experimental crystal structures of the coordination compounds described earlier and of two new complexes viz. [ZnL(H2O)Cl2] and [CdL2(H2O)2(NO3)2]. Possible coordination types of L are discussed by means of rotational hindrance of NH2 group, relative thermodynamic stability of the complexes and intramolecular interaction analysis. On the basis of our findings, molecular structure – spectral properties relationships of the complexes are revealed. The results obtained for L are compared with those obtained for 8-aminoquinoline, which is structurally similar to L and is known to form a number of metal complexes.
en
© 2017 Elsevier Ltd. All rights reserved.
Coordination compound
Quantum chemical calculations
Crystal structure
Noncovalent interaction
Absorption and emission spectra
The hows and whys of peculiar coordination of 4-amino-2,1,3-benzothiadiazole
Article
oai:nur.nu.edu.kz:123456789/30622018-08-15T03:50:22Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Tong, Jinhui
Li, Wenyan
Bo, Lili
Wang, Huan
Hu, Yusen
Zhang, Zhixia
Mahboob, Abdulla
2017-12-22T09:25:20Z
2017-12-22T09:25:20Z
2016-12-01
Jinhui Tong, Wenyan Li, Lili Bo, Huan Wang, Yusen Hu, Zhixia Zhang, Abdulla Mahboob, Selective oxidation of styrene catalyzed by cerium-doped cobalt ferrite nanocrystals with greatly enhanced catalytic performance, In Journal of Catalysis, Volume 344, 2016, Pages 474-481
00219517
https://www.sciencedirect.com/science/article/pii/S002195171630224X
http://nur.nu.edu.kz/handle/123456789/3062
Abstract The rare earth metal Ce-doped cobalt ferrite samples CexCo1−xFe2O4 (x=0.1, 0.3, 0.5) were prepared by the sol–gel autocombustion route. The as-prepared samples were characterized by X-ray diffractometry, scanning electron microscopy, transmission electron microscopy, ICP–atomic emission spectroscopy, and N2 physisorption. Their catalytic performance was evaluated in oxidation of styrene using hydrogen peroxide (30%) as oxidant. Compared with pristine CoFe2O4, the Ce-doped samples were found to be more efficient catalysts for the oxidation of styrene to benzaldehyde, with greatly enhanced catalytic performance. Especially, when Ce0.3Co0.7Fe2O4 was used as catalyst, 90.3% styrene conversion and 91.5% selectivity for benzaldehyde were obtained at 90°C for 9h reaction. The catalyst can be magnetically separated easily for reuse, and no obvious loss of activity was observed when it was reused in five consecutive runs.
en
© 2016 Elsevier Inc. All rights reserved.
Sol–gel autocombustion
Magnetic nanocrystals
Rare-earth-doped ferrites
Styrene oxidation
Hydrogen peroxide
Selective oxidation of styrene catalyzed by cerium-doped cobalt ferrite nanocrystals with greatly enhanced catalytic performance
Article
oai:nur.nu.edu.kz:123456789/38632019-04-27T21:00:35Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Atabaev, Timur
Piao, Zhonglie
Molkenova, Anara
2019-04-27T10:24:23Z
2019-04-27T10:24:23Z
2018-05-18
Atabaev, T.S.; Piao, Z.; Molkenova, A. Carbon Dots Doped with Dysprosium: A Bimodal Nanoprobe for MRI and Fluorescence Imaging. J. Funct. Biomater. 2018, 9, 35.
http://dx.doi.org/10.3390/jfb9020035
http://nur.nu.edu.kz/handle/123456789/3863
In recent years, functional nanoprobes with multiple imaging modalities have become an
emerging field of biomedical research. In this preliminary study, we utilized a facile hydrothermal
method for the preparation of magneto-fluorescent bimodal carbon dots doped with dysprosium
(Dy-CDs). The prepared Dy-CDs have shown a good colloidal stability in a water solution and strong
blue–green fluorescence, with a maximum at 452 nm. In addition, the excellent transverse relaxivity of
the prepared Dy-CDs (r2 = 7.42 ± 0.07 mM−1
s
−1
) makes them also suitable for T2-weighted magnetic
resonance imaging (MRI). Thus, synthesized Dy-CDs could be potentially utilized for both MRI and
fluorescence imaging of living cells.
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carbon dots
dysprosium
bimodal nanoprobes
fluorescence
magnetic resonance imaging MRI
Carbon Dots Doped with Dysprosium: A Bimodal Nanoprobe for MRI and Fluorescence Imaging
Article
oai:nur.nu.edu.kz:123456789/38672019-04-27T21:00:34Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Abdikamalov, Ernazar
Huete, César
Nussupbekov, Ayan
Berdibek, Shapagat
2019-04-27T10:34:51Z
2019-04-27T10:34:51Z
2018-05-07
Abdikamalov, E.; Huete, C.; Nussupbekov, A.; Berdibek, S. Turbulence Generation by Shock-Acoustic-Wave Interaction in Core-Collapse Supernovae. Particles 2018, 1, 97-110.
http://dx.doi.org/10.3390/particles1010007
http://nur.nu.edu.kz/handle/123456789/3867
Convective instabilities in the advanced stages of nuclear shell burning can play
an important role in neutrino-driven supernova explosions. In our previous work, we studied
the interaction of vorticity and entropy waves with the supernova shock using a linear perturbations
theory. In this paper, we extend our work by studying the effect of acoustic waves. As the acoustic
waves cross the shock, the perturbed shock induces a field of entropy and vorticity waves in the
post-shock flow. We find that, even when the upstream flow is assumed to be dominated by sonic
perturbations, the shock-generated vorticity waves contain most of the turbulent kinetic energy in the
post-shock region, while the entropy waves produced behind the shock are responsible for most of
the density perturbations. The entropy perturbations are expected to become buoyant as a response
to the gravity force and then generate additional turbulence in the post-shock region. This leads to
a modest reduction of the critical neutrino luminosity necessary for producing an explosion, which
we estimate to be less than 5%.
en
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hydrodynamics
shock waves
turbulence
supernovae: general
Turbulence Generation by Shock-Acoustic-Wave Interaction in Core-Collapse Supernovae
Article
oai:nur.nu.edu.kz:123456789/42302020-07-14T04:32:46Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Rakymzhan, Adiya
Yakupov, Talgat A.
Yelemessova, Zarina
Bukasov, Rostislav
Yakovlev, Vladislav V.
Utegulov, Zhandos N.
2019-09-10T08:50:44Z
2019-09-10T08:50:44Z
2017-05-01
Rakymzhan, A., Yakupov, T., Yelemessova, Z., Bukasov, R., Yakovlev, V. V., & Utegulov, Z. N. (2017). Monitoring of vegetation drying by Brillouin and Raman spectroscopies. In Sensing for Agriculture and Food Quality and Safety IX (Vol. 10217). [102170C] SPIE. https://doi.org/10.1117/12.2263535
https://www.spiedigitallibrary.org/conference-proceedings-of-spie/10217/1/Monitoring-of-vegetation-drying-by-Brillouin-and-Raman-spectroscopies/10.1117/12.2263535.full?SSO=1
http://nur.nu.edu.kz/handle/123456789/4230
Raman and Brillouin spectroscopic provide with a powerful way to non-invasively assess both chemical and physical (viscoelastic) properties. In this report, Brillouin microspectroscopy was used for real time analysis of elastic properties
of Populus and Geranium leaves, while Raman spectroscopy and imaging were employed for assessment of their chemical variation during drying. When used together, those techniques can improve our understanding of mechanochemical changes of plants in response to environmental stress and pathogens at microscopic (cellular) level. Our results have demonstrated for the first time the ability of multimodal assessment of elasticity modulus, hydraulic conductance and interatomic vibrational modes in plants as emerging new markers for real time quantitative assessment of agricultural crops.
en
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Brillouin
Raman
elastic modulus
hydraulic conductance
Populus
Geranium
leaves
Monitoring of vegetation drying by Brillouin and Raman spectroscopies
Article
oai:nur.nu.edu.kz:123456789/45522020-03-27T21:00:35Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Mukanova, Zhansaya
Gudun, Kristina
Elemessova, Zarina
Khamkhash, Laura
Ralchenko, Ekaterina
Bukasov, Rostislav
2020-03-27T05:35:30Z
2020-03-27T05:35:30Z
2018
MUKANOVA, Z., GUDUN, K., ELEMESSOVA, Z., KHAMKHASH, L., RALCHENKO, E., & BUKASOV, R. (2018). Detection of Paracetamol in Water and Urea in Artificial Urine with Gold Nanoparticle@Al Foil Cost-efficient SERS Substrate. Analytical Sciences, 34(2), 183–187. https://doi.org/10.2116/analsci.34.183
0910-6340
1348-2246
10.2116/analsci.34.183
https://www.jstage.jst.go.jp/article/analsci/34/2/34_183/_pdf/-char/en
http://nur.nu.edu.kz/handle/123456789/4552
We demonstrated that a cost-efficient, easy to prepare, hybrid SERS substrate-gold nanoparticles (AuNPs) on untreated Al foil (AlF) can effectively detect pharmaceuticals, such as paracetamol and clinical biomarkers, like urea in artificial urine. The limit of detection (LOD) for paracetamol on AuNPs on AlF is superior (0.1 vs. 1 mM ) to the LOD reported for SERS detection of paracetamol in the literature. For SERS detection of urea in urine, AuNPs on both Al foil and Au film performed much better than AuNPs on glass, in terms of the concentration range, linearity and LOD. However, assay on AuNPs on AlF showed a better semi-logarithmic trendline with R2 = 0.98 than an assay on AuNPs on Au film with R2 = 0.94. They have comparable sensitivity with LOD 0.024 and 0.017 M, respectively. The limit of quantification (LOQ) of the former is 0.026 M, which makes it sufficient for the quantification of urea in urine at both normal and pathophysiological (0.03 – 0.15 M) concentration.
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Research Subject Categories::NATURAL SCIENCES::Chemistry
paracetamol
detection
gold nanoparticle
Surface enhanced Raman spectroscopy
SERS
Al foil
Detection of Paracetamol in Water and Urea in Artificial Urine with Gold Nanoparticle@Al Foil Cost-efficient SERS Substrate
Article
oai:nur.nu.edu.kz:123456789/45952020-05-04T21:00:33Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Wang, Songlin
Parthasarathy, Sudhakar
Nishiyama, Yusuke
Endo, Yuki
Nemoto, Takahiro
Yamauchi, Kazuo
Asakura, Tetsuo
Takeda, Mitsuhiro
Terauchi, Tsutomu
Kainosho, Masatsune
Ishii, Yoshitaka
2020-05-04T10:26:11Z
2020-05-04T10:26:11Z
2015-04
: Wang S, Parthasarathy S, Nishiyama Y, Endo Y, Nemoto T, Yamauchi K, et al. (2015) NanoMole Scale Side-Chain Signal Assignment by 1 HDetected Protein Solid-State NMR by Ultra-Fast Magic-Angle Spinning and Stereo-Array Isotope Labeling. PLoS ONE 10(4): e0122714. doi:10.1371/ journal.pone.0122714
1932-6203
10.1371/journal.pone.0122714
https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0122714
https://doi.org/10.1371/journal.pone.0122714
http://nur.nu.edu.kz/handle/123456789/4595
We present a general approach in 1H-detected 13C solid-state NMR (SSNMR) for side-chain signal assignments of 10-50 nmol quantities of proteins using a combination of a high magnetic field, ultra-fast magic-angle spinning (MAS) at ~80 kHz, and stereo-array-isotope-labeled (SAIL) proteins [Kainosho M. et al., Nature 440, 52–57, 2006]. First, we demonstrate that 1H indirect detection improves the sensitivity and resolution of 13C SSNMR of SAIL proteins for side-chain assignments in the ultra-fast MAS condition. 1H-detected SSNMR was performed for micro-crystalline ubiquitin (~55 nmol or ~0.5mg) that was SAIL-labeled at seven isoleucine (Ile) residues. Sensitivity was dramatically improved by 1H-detected 2D 1H/13C SSNMR by factors of 5.4-9.7 and 2.1-5.0, respectively, over 13C-detected 2D 1H/13C SSNMR and 1D 13C CPMAS, demonstrating that 2D 1H-detected SSNMR offers not only additional resolution but also sensitivity advantage over 1D 13C detection for the first time. High 1H resolution for the SAIL-labeled side-chain residues offered reasonable resolution even in the 2D data. A 1H-detected 3D 13C/13C/1H experiment on SAIL-ubiquitin provided nearly complete 1H and 13C assignments for seven Ile residues only within ~2.5 h. The results demonstrate the feasibility of side-chain signal assignment in this approach for as little as 10 nmol of a protein sample within ~3 days. The approach is likely applicable to a variety of proteins of biological interest without any requirements of highly efficient protein expression systems.
en
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Research Subject Categories::NATURAL SCIENCES::Chemistry
nano-mole
magic-angle spinning
MAS
stereo-array-isotope-labeled
SAIL
protein expression system
Nano-Mole Scale Side-Chain Signal Assignment by 1H-Detected Protein Solid-State NMR by Ultra-Fast Magic-Angle Spinning and Stereo-Array Isotope Labeling
Article
oai:nur.nu.edu.kz:123456789/55942021-07-15T21:00:38Zcom_123456789_508com_123456789_70com_123456789_67col_123456789_1009
Wang, Yuqing
Wang, Gaigai
Peshkov, Anatoly A.
Yao, Ruwei
Hasan, Muhammad
Zaman, Manzoor
Liu, Chao
Kashtanov, Stepan
Pereshivko, Olga P.
Peshkov, Vsevolod A.
2021-07-15T11:22:45Z
2021-07-15T11:22:45Z
2020-08
Wang, Y., Wang, G., Peshkov, A. A., Yao, R., Hasan, M., Zaman, M., Liu, C., Kashtanov, S., Pereshivko, O. P., & Peshkov, V. A. (2020). Controlling the stereochemistry in 2-oxo-aldehyde-derived Ugi adducts through the cinchona alkaloid-promoted electrophilic fluorination. Beilstein Journal of Organic Chemistry, 16, 1963–1973. https://doi.org/10.3762/bjoc.16.163
http://nur.nu.edu.kz/handle/123456789/5594
In this report, we introduce a new strategy for controlling the stereochemistry in Ugi adducts. Instead of controlling stereochemistry directly during the Ugi reaction we have attempted to stereodefine the chiral center at the peptidyl position through the post-Ugi functionalization. In order to achieve this, we chose to study 2-oxo-aldehyde-derived Ugi adducts many of which partially or fully exist in the enol form that lacks the aforementioned chiral center. This in turn led to their increased nucleophilicity as compared to the standard Ugi adducts. As such, the stereocenter at the peptidyl position could be installed and stereodefined through the reaction with a suitable electrophile. Towards this end, we were able to deploy an asymmetric cinchona alkaloid-promoted electrophilic fluorination producing enantioenriched post-Ugi adducts fluorinated at the peptidyl position.
en
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Type of access: Open Access
cinchona alkaloids
electrophilic fluorination
enantioselective synthesis
2-oxo-aldehydes
Ugi reaction
CONTROLLING THE STEREOCHEMISTRY IN 2-OXO-ALDEHYDE-DERIVED UGI ADDUCTS THROUGH THE CINCHONA ALKALOID-PROMOTED ELECTROPHILIC FLUORINATION
Article