苯并噻二唑醇解反应机理的理论研究  

Theoretical study on the alcoholization mechanism of benzothiadiazole~

作　　者：邓嘉莉[1] 廖显威[1] 范志金[2] 

机构地区：[1]四川师范大学化学学院,四川成都610066 [2]南开大学元素有机化学国家重点实验室,天津300071

出　　处：《化学研究与应用》2005年第5期683-685,共3页Chemical Research and Application

基　　金：国家自然科学基金(30270883);国家重点基础研究发展计划(2003CB114400)资助项目;四川省教育厅重点科研资助项目(2003A086)

摘　　要：The alcoholization reaction mechanism and kinetics of benzothiadiazole were studied by HF and B3LYP method sat the level of 6-31G.The geometric structures of reactants,products,intermediates,and transition states in the reactions were optimized,and vibrational analysis and IRC calculation were preformed to confirm intermediates and transition states.Besides,the rate constants of the reaction were calculated by the classic transition state theory.The results showed that the alcoholization reaction of benzothiadiazole has several pathways and many steps.The activation energies of controlling steps in two paths were 162.5kJ/mol and 140.1kJ/mol,respectively.So the pathway:R+CH3OH→TS1’→P1+P2 had the smallest activation energy and was the main reaction pathway.The alcoholization reaction mechanism and kinetics of benzothiadiazole were studied by HF and B3LYP method sat the level of 6- 31G^＊. The geometric structures of reactants, products, intermediates, and transition states in the reactions were optimized, and vibrational analysis and IRC calculation were preformed to confirm intermediates and transition states. Besides, the rate constants of the reaction were calculated by the classic transition state theory. The results showed that the alcoholization reaction of benzothiadiazole has several pathways and many steps. The activation energies of controlling steps in two paths were 162.5kJ/mol and 140. 1kJ/mol,respectively. So the pathway：R ＋ CH3OH→TSl＇→P1 ＋ P2 had the smallest activation energy and was the main reaction pathway.

关 键 词：苯并噻二唑 BTH 醇解机理 B3LYP 

分 类 号：O641.121[理学—物理化学]