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Homolytic C–Br bond dissociation energies obtained by means of the G4 thermochemical protocol

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dc.contributor.author Kazakbayeva, Zhanna
dc.contributor.author Zhumagali, Shingis
dc.contributor.author Mahboob, Abdulla
dc.contributor.author O'Reilly, Robert J.
dc.creator Zhanna, Kazakbayeva
dc.date.accessioned 2017-12-15T03:43:21Z
dc.date.available 2017-12-15T03:43:21Z
dc.date.issued 2016-05-01
dc.identifier DOI:10.1016/j.cdc.2016.04.002
dc.identifier.citation 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 en_US
dc.identifier.issn 24058300
dc.identifier.uri https://www.sciencedirect.com/science/article/pii/S2405830016300052
dc.identifier.uri http://nur.nu.edu.kz/handle/123456789/2915
dc.description.abstract 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_US
dc.language.iso en en_US
dc.publisher Chemical Data Collections en_US
dc.relation.ispartof Chemical Data Collections
dc.subject Bromoalkane en_US
dc.subject G4 theory en_US
dc.subject Homolytic cleavage en_US
dc.subject Bond dissociation energy en_US
dc.subject Nucleobase en_US
dc.title Homolytic C–Br bond dissociation energies obtained by means of the G4 thermochemical protocol en_US
dc.type Article en_US
dc.rights.license © 2016 Elsevier B.V. All rights reserved.
elsevier.identifier.doi 10.1016/j.cdc.2016.04.002
elsevier.identifier.eid 1-s2.0-S2405830016300052
elsevier.identifier.pii S2405-8300(16)30005-2
elsevier.identifier.scopusid 85015160688
elsevier.volume 2
elsevier.coverdate 2016-05-01
elsevier.coverdisplaydate May 2016
elsevier.startingpage 43
elsevier.endingpage 48
elsevier.openaccess 0
elsevier.openaccessarticle false
elsevier.openarchivearticle false
elsevier.teaser 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....
elsevier.aggregationtype Journal
workflow.import.source science


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