Ab initio Study on the Tautomerization Mechanism and the Kinetics of Formamide  

作　　者：Su Zhongmin, Cui Ruihai, Lin Xianjie and Zhao Chengda (Department of Chemistry, Northeast Normal University, Changchun) 

出　　处：《Chemical Research in Chinese Universities》1991年第3期167-171,共5页高等学校化学研究（英文版）

摘　　要：The tautomerism of formamide has been investigated by ab initio calculation using RHF/4-31G basis set. The change in some physical properties along the reaction path is presented. In the study of molecular reaction kinetics, we have calculated all the kinetic parameters according to statistical thermodynamics and transition state theory. The combination of kinetics analysis with IRC analysis has indicated that the tautomerism is concerted but the geometric changes are nonsynchronous; the lifetime of the transition state is short and the transition state is tight type; the formamide is more stable than formimidic acid; the kinetic rate constant of backward reaction is larger than that of the forward reaction in the range of temperature studied.The tautomerism of formamide has been investigated by ab initio calculation using RHF/4-31G basis set. The change in some physical properties along the reaction path is presented. In the study of molecular reaction kinetics, we have calculated all the kinetic parameters according to statistical thermodynamics and transition state theory. The combination of kinetics analysis with IRC analysis has indicated that the tautomerism is concerted but the geometric changes are nonsynchronous; the lifetime of the transition state is short and the transition state is tight type; the formamide is more stable than formimidic acid; the kinetic rate constant of backward reaction is larger than that of the forward reaction in the range of temperature studied.

关 键 词：Ab initio IRC analysis FORMAMIDE 

分 类 号：O6[理学—化学]