摘要
采用IRC在RHF/3-21G水平上对乙炔与乙烯的[2(?)+2(?)]加成反应途径进行了量子化学从头算.结果表明此反应是由乙烯和乙炔分子间的相向平动向产物的振动转化实现的.从理论上说明了反应物分子上的取代基对这一反应过程起促进作用.IRC解析直观地体现了此反应过程所遵守的轨道对称守恒规则.
The reaction mechanism for [2s+2s] cycloaddition of acetylene and ethylene was studied by using ab initio at the RHF/3-21G level. The result indicates that this reaction process go through the transformation from the translation of reactant to the vibration of product. Thus, the subtitution effect will have an important influence on such a reaction process. The physically visual picture provided by the IRC analysis gives a convincing evidence for the Woodward-Hoffmann rule.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1991年第2期216-218,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
