Theoretical study on the reaction of NbS+(3∑-,1Γ) with CO

引用本文: Shi Wen Yu, Tao Hong Li, Xiao Mei Yang, Li Qing Yin, Li Feng Yao, Xiao Guang Xie. Theoretical study on the reaction of NbS⁺(³∑^-,¹Γ) with CO[J]. Chinese Chemical Letters, 2009, 20(6): 755-758. doi: 10.1016/j.cclet.2009.02.002 shu

Citation: Shi Wen Yu, Tao Hong Li, Xiao Mei Yang, Li Qing Yin, Li Feng Yao, Xiao Guang Xie. Theoretical study on the reaction of NbS⁺(³∑^-,¹Γ) with CO[J]. Chinese Chemical Letters, 2009, 20(6): 755-758. doi: 10.1016/j.cclet.2009.02.002 shu

Theoretical study on the reaction of NbS⁺(³∑^-,¹Γ) with CO

a Department of Chemistry, Yunnan University, Kunming 650091, China;
b Department of Chemistry, Qujing Normal University, Qujing 650011, China;
c Faculty of Chemistry, Southwest Forestry University, Kunming 650224, China;
d Yunnan University of Traditional Chinese Medicine, Kunming 650091, China
基金项目:
This work is supported by the National Natural Science Foundation of China (No.20563005), the Key Laboratory of Forest Resources Conservation and Use in the Southwest Mountains of China (Southwest Forestry University), and the General Program of the Applied Basic Research of Science and Technology Department of Yunnan Province.

摘要: Two possible reactions of NbS⁺ (³∑^-, ¹Γ) with CO in the gas phase have been studied by using B3LYP and CCSD(T) methods:the O/S exchange reaction (NbS⁺+CO→ NbO⁺+CS) and the S-transfer reaction (NbS⁺+CO →Nb⁺+COS). The two reactions have a one-step mechanism. The barriers of the O/S exchange reaction on the triplet and singlet surfaces are 51.2 and 52.4 kcal/mol,respectively, and the barriers of the S-transfer reaction are 58.3 and 78.0 kcal/mol, respectively. The results indicate that the Stransfer and the O/S exchange reaction of the ³∑^- ground state of NbS⁺ are competing, but, for the S-transfer reaction, the 1G exited state is more reactive. The differences between the reactions of NbS⁺ (³∑^-, ¹Γ) and VS⁺ (³∑^-, ¹Γ) are discussed.

关键词:

Niobium sulfide cation
/ CO
/ Reaction
/ CCSD(T)

English

Theoretical study on the reaction of NbS⁺(³∑^-,¹Γ) with CO

a Department of Chemistry, Yunnan University, Kunming 650091, China;
b Department of Chemistry, Qujing Normal University, Qujing 650011, China;
c Faculty of Chemistry, Southwest Forestry University, Kunming 650224, China;
d Yunnan University of Traditional Chinese Medicine, Kunming 650091, China
Received Date: 07 October 2008
Fund Project:
This work is supported by the National Natural Science Foundation of China (No.20563005), the Key Laboratory of Forest Resources Conservation and Use in the Southwest Mountains of China (Southwest Forestry University), and the General Program of the Applied Basic Research of Science and Technology Department of Yunnan Province.

Abstract: Two possible reactions of NbS⁺ (³∑^-, ¹Γ) with CO in the gas phase have been studied by using B3LYP and CCSD(T) methods:the O/S exchange reaction (NbS⁺+CO→ NbO⁺+CS) and the S-transfer reaction (NbS⁺+CO →Nb⁺+COS). The two reactions have a one-step mechanism. The barriers of the O/S exchange reaction on the triplet and singlet surfaces are 51.2 and 52.4 kcal/mol,respectively, and the barriers of the S-transfer reaction are 58.3 and 78.0 kcal/mol, respectively. The results indicate that the Stransfer and the O/S exchange reaction of the ³∑^- ground state of NbS⁺ are competing, but, for the S-transfer reaction, the 1G exited state is more reactive. The differences between the reactions of NbS⁺ (³∑^-, ¹Γ) and VS⁺ (³∑^-, ¹Γ) are discussed.

Key words:

Niobium sulfide cation
/ CO
/ Reaction
/ CCSD(T)

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Theoretical study on the reaction of NbS⁺(³∑^-,¹Γ) with CO

English

Theoretical study on the reaction of NbS⁺(³∑^-,¹Γ) with CO

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