高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (5): 761.

• 论文 • 上一篇    下一篇

SiH3NO2-SiH3ONO异构化的量子化学研究

唐作华, 陈建设, 孙泽民, 田安民, 鄢国森   

  1. 四川大学化学系, 成都, 610064
  • 收稿日期:1994-06-09 修回日期:1995-01-26 出版日期:1995-05-24 发布日期:1995-05-24
  • 通讯作者: 唐作华,男,56岁,副教授.
  • 作者简介:唐作华,男,56岁,副教授.
  • 基金资助:

    国家自然科学基金

Quantum Chemical Study of SiH3NO2-SiH3ONO Tautomerism

TNAG Zuo-Hua, CHEN Jian-She, SUN Ze-Min, TIAN An-Min, YAN Guo-Sen   

  1. Department of Chemistry, Sichuan University, Chengdu, 610064
  • Received:1994-06-09 Revised:1995-01-26 Online:1995-05-24 Published:1995-05-24

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摘要： 用MNDO法研究了SiH3NO2和其异构体SiH3ONO之间的转化。结果表明,Si-N键的断裂和Si-O键的生成有较小的能垒,反应为放热过程。

关键词: 异构化, MNDO方法, 反应途径, 过渡态

Abstract: MNDO method has been employed to study the reaction pathway and the struc tures of the reactant,the product and the transition state for the reaction of SiH3NO2 SiH3ONO tautomerism. This study has shown that the reactant and the product are stable,and the activation energy of the reaction is very low.

Key words: Tautomerism, MNDO method, Reaction pathway, Transition state

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