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

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dc.contributor.authorKazakbayeva, Zhanna
dc.contributor.authorZhumagali, Shingis
dc.contributor.authorMahboob, Abdulla
dc.contributor.authorO'Reilly, Robert J.
dc.creatorZhanna, Kazakbayeva
dc.date.accessioned2017-12-15T03:43:21Z
dc.date.available2017-12-15T03:43:21Z
dc.date.issued2016-05-01
dc.description.abstractAbstract 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.identifierDOI:10.1016/j.cdc.2016.04.002
dc.identifier.citationZhanna 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 43-48en_US
dc.identifier.issn24058300
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S2405830016300052
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/2915
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.subjectBromoalkaneen_US
dc.subjectG4 theoryen_US
dc.subjectHomolytic cleavageen_US
dc.subjectBond dissociation energyen_US
dc.subjectNucleobaseen_US
dc.titleHomolytic C–Br bond dissociation energies obtained by means of the G4 thermochemical protocolen_US
dc.typeArticleen_US
elsevier.aggregationtypeJournal
elsevier.coverdate2016-05-01
elsevier.coverdisplaydateMay 2016
elsevier.endingpage48
elsevier.identifier.doi10.1016/j.cdc.2016.04.002
elsevier.identifier.eid1-s2.0-S2405830016300052
elsevier.identifier.piiS2405-8300(16)30005-2
elsevier.identifier.scopusid85015160688
elsevier.openaccess0
elsevier.openaccessarticlefalse
elsevier.openarchivearticlefalse
elsevier.startingpage43
elsevier.teaserKnowledge 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.volume2
workflow.import.sourcescience

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