Theoretical Studies on Reaction Mechanisms of HNCS with NH(X3Σ)

Chemical Research in Chinese Universities ›› 2006, Vol. 22 ›› Issue (5): 635-638.doi:

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Theoretical Studies on Reaction Mechanisms of HNCS with NH(X³Σ)

LIU Peng-jun^1,2, ZHANG Lian-hua¹, SUN Hao², CHANG Ying-fei² and WANG Rong-shun²

1. Chemistry Depatrment of Hainan Normal University, Haikou 571158, P. R. China;
2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China

Received:2005-11-25 Revised:1900-01-01 Online:2006-09-25 Published:2006-09-25
Contact: LIU Peng-jun E-mail:liupj12@126.com

Abstract

Abstract: The reaction mechanisms of HNCS with NH(X³Σ) were theoretically investigated. The minimum energy paths(MEP) of the reaction were calculated by using the density functional theory(DFT) at the B3LYP/6-311++G^** level. The equilibrium structural parameters, the harmonic vibrational frequencies, the total energies, and the zero-point energies(ZPE) of all the species were calculated. The singlepoint energies along the MEP were further refined at the QCISD(T)/6-311++G^** level. It was found that the mechanisms of the HNCS+NH(X³Σ) reaction involve two channels producing the HNC+HNS and the N₂H₂+CS products. Channel 1 plays a dominant role and the HNC+HNS are the main products. The reaction is exothermic.

Key words: HNCS, NH(X³Σ), Reaction mechanism, Density functional theory(DFT)

LIU Peng-jun , ZHANG Lian-hua , SUN Hao , CHANG Ying-fei , WANG Rong-shun . Theoretical Studies on Reaction Mechanisms of HNCS with NH(X³Σ)[J]. Chemical Research in Chinese Universities, 2006, 22(5): 635-638.

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Theoretical Studies on Reaction Mechanisms of HNCS with NH(X³Σ)

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