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dc.contributor.authorXia, Fei
dc.contributor.authorCao, Zexing
dc.contributor.author曹泽星
dc.date.accessioned2011-05-28T02:54:38Z
dc.date.available2011-05-28T02:54:38Z
dc.date.issued2007-10
dc.identifier.citationOrganometallics, 2007, 26 (25); 6076–6081zh_CN
dc.identifier.issn0276-7333
dc.identifier.urihttp://dx.doi.org/doi:10.1021/om700288a
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/9223
dc.description.abstractComputational investigations on the reaction of Pt4CH2+ with O-2 have been carried out by the relativistic density functional approach. Calculations indicate that the reactivity Of Pt4CH2+ toward O-2 is different from the metallic carbene PtCH2+. The dehydrogenation route in the reaction of Pt4CH2+ with O-2 is quite unfavorable, both dynamically and thermodynamically. The reaction channels to products H2O/CO and HCOOH with involvement of O-O bond activation and C-O bond coupling are strikingly exothermic, where the C-O bond coupling and the release of CO are the crucial steps for the entire reaction channels. Predicted overall Gibbs free energies of reaction Delta G are -66.2 kcal mol(-1) for H2O/CO and -73.5 kcal mol(-1) for HCOOH, respectively. Both energy-favored routes have thus relatively high reaction efficiencies toward O-2 in comparison with dehydrogenation. On the basis of theoretical results, plausible mechanisms for the reaction of Pt4CH2+ with O-2 and candidates for the experimental neutral products [C, H-2, O-2] in reaction have been proposed.zh_CN
dc.language.isoenzh_CN
dc.publisherAMER CHEMICAL SOCzh_CN
dc.titleReaction mechanisms for C-O bond coupling from Pt4CH2+ and O-2: A relativistic density functional studyzh_CN
dc.typeArticlezh_CN


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