Ab Initio Study of the Excited State Decomposition Reactions of Monothioformic Acid

作     者：Xiao Guang XIE Huai CAO (Modem Biological Center, Yunnan University Kunndng 650091)Xian Jun BI (Department of Chemistry, Yunnan Normal University Kunming 650092)Shu Shan DAI (Department of Chemistry, Yunnan University Kunndng 650091) 

作者机构：Modern Biological Center Yunnan University Kunming 650091 China Department of Chemistry Yunnan Normal University Kunming 650092 China Department of Chemistry Yunnan University Kunming 650091 China 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：1998年第9卷第5期

页      面：459-461页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

主　　题：monothioformic acid excited state decomposition reaction ab initio 

摘      要：The possible excited state decomposition reactions (dehydrogensulfidation, dehydration, and dehydrogenation) of the four tautomers of monothioformic acid have been investigated by ab initio methods with 6-31G** basis sets at the CIS level. The activation energies of the four excited state reactions are 42.57, 42.49, 56.90, 47.73 kcal/mol, and are respectively lower than that of the ground states by 24.52, 24.98, 27.28, and 21.10 kcal/mol.