摘要
利用从头算取极小基STO-3G*和扩展基3-21G*分别研究了硫杂环丁烷热分解反应的机理。对某些驻点进行了MP2/3-21G*的计算。结果表明该反应能以两种可能的分步过程发生,其中首先断裂碳硫键的分步过程比首先断裂成碳键的过程容易进行,而且这两种分步过程均以产生双自由基中间体为基本特征。
The mechanism of the thermolysis of thietane to form ethylene and thioformaldehyde has been studied by using ab initio SCF MO method at STO-3G * and 3-21G * levels. It has been found that there are two possible stepwise pathways and the cleavage of C-S bond is preferred over that of C-C bond. The basic characteristic of these two step processes is to produce biradical intermediates.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1992年第4期513-516,共4页
Chemical Journal of Chinese Universities
基金
国家教育委员会博士点基金
关键词
硫杂环丁烷
从头计算
热解反应
Thietane, Ab initio, Thermolysis, Reaction mechanism
