Assessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energies

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dc.contributor.authorAkhmetova, Nuriya
dc.contributor.authorKaliyeva, Laura
dc.contributor.authorO'Reilly, Robert J.
dc.creatorNuriya, Akhmetova
dc.date.accessioned2017-12-14T04:26:24Z
dc.date.available2017-12-14T04:26:24Z
dc.date.issued2016-11-01
dc.description.abstractAbstract 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_US
dc.identifierDOI:10.1016/j.cdc.2016.10.003
dc.identifier.citationNuriya 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 28-35en_US
dc.identifier.issn24058300
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S2405830016300428
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/2884
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.subjectN-fluoroen_US
dc.subjectHomolytic cleavageen_US
dc.subjectBond dissociation energyen_US
dc.subjectDFTen_US
dc.subjectGaussian-nen_US
dc.titleAssessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energiesen_US
dc.typeArticleen_US
elsevier.aggregationtypeJournal
elsevier.coverdate2016-11-01
elsevier.coverdisplaydateNovember 2016
elsevier.endingpage35
elsevier.identifier.doi10.1016/j.cdc.2016.10.003
elsevier.identifier.eid1-s2.0-S2405830016300428
elsevier.identifier.piiS2405-8300(16)30042-8
elsevier.identifier.scopusid85016122379
elsevier.openaccess0
elsevier.openaccessarticlefalse
elsevier.openarchivearticlefalse
elsevier.startingpage28
elsevier.teaserIn 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...
elsevier.volume5–6
workflow.import.sourcescience

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