On the Reaction Mechanism of Br2 with OCS

The reaction mechanism of photochemical reaction between Br2 ( 1 ∑ ) and OCS ( 1 ∑ ) is predicted by means of theoretical methods. The calculated results indicate that the direct addition of Br2 to the CS bond of OCS molecule is more favorable in energy than the direct addition of Br2to the CO bond. Furthermore, the intermediate isomer syn-BrC(O)SBr is more stable thermodynamically and kinetically than anti-BrC(O)SBr. The original resultant anti-BrC(O)SBr formed in the most favorable reaction channel can easily isomerize into the final product syn-BrC(O)SBr with only 31.72 kJ/mol reaction barrier height. The suggested mechanism is in good agreement with previous experimental study.

作 者： Hai Tao YU HUA Zhong Ming Xia LI Hong Gang FU Jia Zhong SUN   作者單位： Hai Tao YU,HUA Zhong(School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080)

Ming Xia LI,Hong Gang FU,Jia Zhong SUN(School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080;State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023) 

刊 名： 中國化學(xué)快報（英文版）  ISTIC SCI 英文刊名： CHINESE CHEMICAL LETTERS  年，卷(期)： 2005 16(4)  分類號：   關(guān)鍵詞： Reaction mechanism   reaction of Br2 with OCS   CCSD(T) method  

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