Citation: Shi Wen Yu, Li Qing Yin, Li Feng Yao, Ming Li, Xiao Guang Xie. Theoretical study on the reaction of VS⁺(3Σ, 1Γ) with CO[J]. Chinese Chemical Letters, ;2008, 19(8): 1008-1011. doi: 10.1016/j.cclet.2008.05.029 shu

Theoretical study on the reaction of VS⁺(3Σ, 1Γ) with CO

Department of Chemistry, Yunnan University, Kunming 650091, China

Received Date: 17 January 2008

Two possible reaction mechanisms of VS⁺(³Σ^-, ¹Γ) with CO in the gas phase have been studied by using B3LYP/TZVP and CCSD(T)/6-311+G (3df, 3pd) methods:the O/S exchange reaction (VS⁺+CO→VO⁺+CS) and the S-transfer reaction (VS⁺+CO→V⁺+COS).The two reactions proceed via two-step and one-step mechanism, respectively.The barriers of the triplet and singlet PESs are 30.6 and 50.9 kcal/mol, respectively, for O/S exchange reaction and 7.3 and 50.2 kcal/mol, respectively, for the S-transfer reaction.The results indicate that the triplet ground state reaction is more favorable, and the S-transfer reaction is more favorable than the O/S exchange reaction, which is in good agreement with the experimental observation.
- Vanadium sulfide ion,
- CO,
- Reaction,
- CCSD(T)
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