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化学学报
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化学学报 ›› 2004, Vol. 62 ›› Issue (10): 935-939. 上一篇    下一篇

研究论文

SiO2在CH3ONO→CH3O+NO解离中作用的理论研究

赵红梅1,2, 刘鲲1, 孙成科1, 李宗和1   

  1. 1. 北京师范大学化学系, 北京, 100875;
    2. 北华大学化学系, 吉林, 132013
  • 投稿日期:2003-10-27 修回日期:2004-02-09 发布日期:2014-02-17
  • 通讯作者: 李宗和,E-mail:hmusr@sohu.com E-mail:hmusr@sohu.com

Theoretical Study on the Influence of SiO2 on thePyrolysis of Methyl Nitrite (CH3ONO)

ZHAO Hong-Mei1,2, LIU Kun1, SUN Cheng-Ke1, LI Zong-He1   

  1. 1. Department of Chemistry, Beijing Normal University, Beijing 100875;
    2. Department of Chemistry, Beihua University, Jilin 132013
  • Received:2003-10-27 Revised:2004-02-09 Published:2014-02-17

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利用B3LYP方法,在6-31+G*基组下研究了在SiO2存在下的CH3ONO→CH3O+NO解离反应.计算了全优化下的解离反应,以及固定SiO2的键长和键角做部分优化下的解离反应.在反应中SiO2与CH3ONO相接近,O-N键逐渐伸长,生成复合物,放出热量,进一步促进了CH3ONO中NO的解离.

关键词: CH3ONO, B3LYP, 解离

The pyrolysis of methyl nitrite (CH3ONO) in the presence of SiO2 was investigated theoretically at the B3LYP/6-31+G* level. A full optimization was done to study the thermal decomposition reaction, while a partial optimization was done with the fixed bond length and bond angle of SiO2. During the reaction, CH3ONO approaches SiO2, and N-O bond stretches. The intermediate complex was produced, which is exothermic. The energy can be used to produce NO. It can be seen from the calculation that SiO2 favors the pyrolysis of methyl nitrite (CH3ONO).

Key words: CH3ONO, B3L YP, pyrolysis