HCO＋HCN→HCHO＋CN反应机理研究  

Theoretical Studies on the Mechanism of the Reaction of HCO+HCN→HCHO+CN

作　　者：庞先勇[1] 王艳[1] 冯文林[1] 张绍文[1] 席宏伟[1] 

机构地区：[1]太原工业大学应用化学系,北京师范大学化学系,北京科技大学资源与工程学院

出　　处：《Chinese Journal of Structural Chemistry》1996年第6期466-468,共3页结构化学（英文）

基　　金：国家教委博士点基金

摘　　要：用ａｂｉｎｉｔｉｏ方法在ＵＨＦ／６－３１Ｇ基组上研究了ＨＣＯ　＋ＨＣＮ→ＨＣＨＯ＋ＣＮ　反应的反应机理。经寻找反应的过渡态和计算内禀反应坐标（ＩＲＣ）表明，该反应经一过渡态而形成产物，具有较宽的位垒，并属于后位垒反应。用ＵＭＰ２∥６－３１Ｇ方法计算的活化位垒为１４９．６０２ｋＪ／ｍｏｌ，与实验值（１４３．００１ｋＪ／ｍｏｌ）相当一致。The geometries of the reactants,the transition state(TS) and the products for the reaction HCO+HCN→HCHO+CN have been optimized by using ab initio method at UHF/6-31G** level, and the energies were corrected at the MP2∥6-31G level. The calculated barrier (149.602 kJ/mol) for the reaction is in good agreement with the experimental data (143. 001kJ/mol). The Intrinsic Reaction Coordinate (IRC) for the reaction is traced by using Morokuma's magnitude method. The variation of the geometries and the potentials for the reaction system are elucidated along the IRC.

关 键 词：从头算 甲醛基 氢氰酸 反应机理 燃烧 

分 类 号：O643.21[理学—物理化学]