SiO_2在CH_3ONO→CH_3O+NO解离中作用的理论研究

Theoretical Study of the Influence of SiO_2 on the Pyrolysis of Methyl Nitrite (CH_3ONO)

利用B3LYP方法 ,在 6 3 1+G 基组下研究了在SiO2 存在下的CH3 ONO→CH3 O +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CH3 ONO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CH3

The pyrolysis of methyl nitrite (CH 3ONO) in the presence of SiO 2 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 SiO 2. During the reaction, CH 3ONO approaches SiO 2, 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 SiO 2 favors the pyrolysis of methyl nitrite (CH 3ONO).