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Theoretical study of oxidative additions to platinum metal complexes: VII. Mechanisms of methane activation by 16-and 14-electron platinum(II) and palladium(II) chlorophosphine complexes

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dc.contributor.author Vedernikov A.
dc.contributor.author Shamov G.
dc.contributor.author Solomonov B.
dc.date.accessioned 2018-09-17T21:23:59Z
dc.date.available 2018-09-17T21:23:59Z
dc.date.issued 2000
dc.identifier.issn 1070-3632
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/134942
dc.description.abstract Stationary points of the MP2//MP2 and B3LYP//B3LYP potential energy surfaces were studied for two model systems: methane-trans-dichlorobisphosphineplatinum(II) and methane-trans-dichlorobisphosphinepalladium(II). The points correspond to the products and transition states of the oxidative addition reactions and of metathesis of C-H bonds of methane and M-Cl bonds of the complexes with their participation, i.e., to 14-electron MCl2(PH3) species and their η3 complexes with methane, and also to the products and transition states of oxidative additions and metathesis of the C-H and M-Cl bonds involving [MCl2(PH3)] complexes. The electron correlation for all the complexes was considered within the framework of Møller-Plesset (MP2) and coupled cluster [CCD, CCSD(T)] methods and density functional (B3LYP) theory. Corrections for the energy of zero vibrations of the complexes and enthalpies and entropies of the reactions were calculated. The complexes [PdCl2(PH3)] and especially [PtCl2(PH3)] tend to activate methane by the scheme of oxidative addition to a greater extent as compared to the metathesis of the C-H and M-Cl bonds.
dc.relation.ispartofseries Russian Journal of General Chemistry
dc.title Theoretical study of oxidative additions to platinum metal complexes: VII. Mechanisms of methane activation by 16-and 14-electron platinum(II) and palladium(II) chlorophosphine complexes
dc.type Article
dc.relation.ispartofseries-issue 8
dc.relation.ispartofseries-volume 70
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 1184
dc.source.id SCOPUS10703632-2000-70-8-SID0034346751


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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