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• W2043938444 abstract "Dehydrogenation and C−N coupling from PtMCH2+ (M = Pt, Au) and ammonia have been investigated by the density functional methodology. The structure and stability of intermediates and ionic products as well as detailed mechanisms for loss of H2 and degradation of the metal core have been discussed. Calculations reveal that in the case of Pt2CH2+ only direct elimination of H2 from the moiety of CH2 occurs in the adduct (NH3)Pt2CH2+, and the activation energy for the rate-determining step is about 30 kcal mol-1. The overall reaction is exothermic by ∼30 kcal mol-1. The heterometallic carbene PtAuCH2+ exhibits reactivity different from Pt2CH2+. The dehydrogenation from C−H and NH3 activation can occur in competitive mechanisms, where the channel to loss of H2 from the stepwise N−H and C−H activation is more favorable than the elimination of H2 in methylene or in NH3 both thermodynamically and dynamically. The ionic product aminocarbene AuPtCHNH2+ reacts with NH3, giving rise to the loss of H2 and AuH. Predicted relative energetics and barriers along suggested reaction paths are in reasonable agreement with experimental observations. Different reactivities of PtAuCH2+ and Pt2CH2+ in the gas-phase reactions with NH3 arise from distinct geometrical and electronic structures of their reactive precursors." @default.
• W2043938444 created "2016-06-24" @default.
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• W2043938444 date "2005-03-08" @default.
• W2043938444 modified "2023-10-04" @default.
• W2043938444 title "Density Functional Characterization of Reactions of Bimetallic Carbenes PtMCH₂⁺ (M = Pt, Au) with NH₃ in the Gas Phase" @default.
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• W2043938444 doi "https://doi.org/10.1021/om0490942" @default.
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