A dataset of homolytic C–Cl bond dissociation energies obtained by means of W1w theory

Simple item page
dc.contributor.authorGarifullina, Ainash
dc.contributor.authorMahboob, Abdulla
dc.contributor.authorO'Reilly, Robert J.
dc.creatorAinash, Garifullina
dc.date.accessioned2017-12-14T09:26:52Z
dc.date.available2017-12-14T09:26:52Z
dc.date.issued2016-08-01
dc.description.abstractAbstract 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_US
dc.identifierDOI:10.1016/j.cdc.2016.07.003
dc.identifier.citationAinash 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 21-25en_US
dc.identifier.issn24058300
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S2405830016300179
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/2905
dc.language.isoenen_US
dc.publisherChemical Data Collectionsen_US
dc.relation.ispartofChemical Data Collections
dc.rights.license© 2016 Elsevier B.V. All rights reserved.
dc.subjectChloroalkaneen_US
dc.subjectW1w theoryen_US
dc.subjectHomolytic cleavageen_US
dc.subjectBond dissociation energyen_US
dc.titleA dataset of homolytic C–Cl bond dissociation energies obtained by means of W1w theoryen_US
dc.typeArticleen_US
elsevier.aggregationtypeJournal
elsevier.coverdate2016-08-01
elsevier.coverdisplaydateAugust 2016
elsevier.endingpage25
elsevier.identifier.doi10.1016/j.cdc.2016.07.003
elsevier.identifier.eid1-s2.0-S2405830016300179
elsevier.identifier.piiS2405-8300(16)30017-9
elsevier.identifier.scopusid85013659911
elsevier.openaccess0
elsevier.openaccessarticlefalse
elsevier.openarchivearticlefalse
elsevier.startingpage21
elsevier.teaserWe 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...
elsevier.volume3–4
workflow.import.sourcescience

Files

Collections

Articles