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

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (10): 935-939. Previous Articles Next Articles

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. 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-Mei^1,2, LIU Kun¹, SUN Cheng-Ke¹, LI Zong-He¹

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

Abstract

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

Cite this article

ZHAO Hong-Mei, LIU Kun, SUN Cheng-Ke, LI Zong-He. Theoretical Study on the Influence of SiO₂ on thePyrolysis of Methyl Nitrite (CH₃ONO)[J]. Acta Chimica Sinica, 2004, 62(10): 935-939.

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SiO₂在CH₃ONO→CH₃O+NO解离中作用的理论研究

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

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SiO2在CH3ONO→CH3O+NO解离中作用的理论研究