A theoretical study of the reaction of Ti+ with propane |
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| Authors: | Jerzy Moc Mark S Gordon |
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| Institution: | (1) Faculty of Chemistry, Wroclaw University, F. Joliot-Curie 14, 50-383 Wroclaw, Poland;(2) Department of Chemistry, Iowa State University, Ames, IA 50011, USA |
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| Abstract: | Detailed quartet and doublet potential energy surfaces for the Ti+ + C3H8 → TiC3H6+ + H2 and Ti+ + C3H8 → TiC2H4+ + CH4 elimination reactions have been studied using density functional theory with B3LYP functional and ab initio coupled cluster
CCSD(T) methods. Several H2 elimination and CH4 elimination reaction paths have been examined including the IRC following. In particular, the mechanisms involving, respectively,
the H2TiC3H6+ and CH3TiHC2H4+ intermediates have been studied.
Contribution to the Mark S. Gordon 65th Birthday Festschrift Issue. |
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| Keywords: | Ti+ + C3H8 reaction Density functional theory CCSD(T) |
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