摘要
采用量子化学中的从头算方法 ,在HF/ 6 - 311G 水平上研究了单重态Cl2 NB∶重排反应的机理 .结果发现 ,该重排反应经过一个面外三元环过渡态 .根据计算结果 。
The mechanism of the rearrangement reaction of singlet Cl 2N B∶ has been studied using ab initio method of quantum chemistry. The result shows that the transition state of the rearrangement reaction is a three-member ring structure external the molecular plane. According to the results of ab initio, the thermodynamic and kinetic properties of the rearrangement reaction have been calculated.
出处
《分子科学学报》
CAS
CSCD
2001年第1期6-9,共4页
Journal of Molecular Science
