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- Title
Theoretical mechanistic study of the reaction of the methylidyne radical with methylacetylene.
- Authors
Zhang, Lili; Liu, Hui-ling; Yang, Guang-Hui; Huang, Xu-ri; Li, Yan; Sun, Yan-bo; Sun, Chia-chung
- Abstract
A detailed doublet potential energy surface for the reaction of CH with CHCCH is investigated at the B3LYP/6-311G(d,p) and G3B3 (single-point) levels. Various possible reaction pathways are probed. It is shown that the reaction is initiated by the addition of CH to the terminal C atom of CHCCH, forming CHCCHCH 1 ( 1a, 1b). Starting from 1 ( 1a, 1b), the most feasible pathway is the ring closure of 1a to CH-cCCHCH 2 followed by dissociation to P(CH-cCCCH+H), or a 2,3 H shift in 1a to form CHCHCCH 3 followed by C-H bond cleavage to form P(CHCHCCH+H), or a 1,2 H-shift in 1 ( 1a, 1b) to form CHCCCH 4 followed by C-H bond fission to form P(CHCCCH+H). Much less competitively, 1 ( 1a, 1b) can undergo 3,4 H shift to form CHCHCHCH 5. Subsequently, 5 can undergo either C-H bond cleavage to form P (CHCHCCH+H) or C-C bond cleavage to generate P (CH+CH). Our calculated results may represent the first mechanistic study of the CH + CHCCH reaction, and may thus lead to a deeper understanding of the title reaction.
- Subjects
DENSITY functionals; CARBENES; REACTION mechanisms (Chemistry); ATOMS; SPECTRUM analysis
- Publication
Journal of Molecular Modeling, 2011, Vol 17, Issue 12, p3173
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-011-0979-6