化学学报 ›› 1996, Vol. 54 ›› Issue (3): 242-247. 上一篇    下一篇

研究论文

卡宾与氢氰酸加成反应机理的量子化学研究

唐作华;李来才;孙泽民;田安民;鄢国森;周红平   

  1. 四川大学化学系;西南交通大学
  • 发布日期:1996-03-15

Study on quantum chemistry of the addition reaction for carbene with cyanic acid

TANG ZUOHUA;LI LAICAI;SUN ZEMIN;TIAN ANMIN;YAN GUOSEN;ZHOU HONGPING   

  • Published:1996-03-15

用MNDO法研究单线态卡宾与氢氰酸的反应途径,通过两条不同反应途径的能量比较,得到了此反应可行的反应机理。

关键词: 反应机理, 量子化学, 加成反应, 活化能, 氢氰酸, MNDO法, 卡宾

MNDO has been employed to study the reaction pathways and to optimize structure of the reactant, product and transition states for the addition reaction of carbene with cyanic acid. The reaction mechanism of carbene with cyanic acid has been determinated by theory.

Key words: REACTION MECHANISM, QUANTUM CHEMISTRY, ADDITION REACTION, ACTIVATION ENERGY, HYDROCYANIC ACID, MNDO METHOD

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