联吡啶构象异构的理论研究

Theoretical Studies on Conformational Isomerization of Bipyridines

采用HF/6-31G*方法,对6种联吡啶构造异构体进行了构象分析.之后采用B3LYP/6-311G**方法对处于势能面上的能量极小构象异构体进行全自由度几何优化和频率分析,并且寻找构象异构化过渡态.采用自洽反应场极化导体模型溶剂理论,探讨了水溶剂对优势构象异构体的几何结构和能量的影响.

The conformational analysis of various isomers of bipyridine was investigated by HF/6-31G^＊ method. The conformers located at minima by HF/6-31 G^＊ calculation were re-optimized by B3 LYP/6- 311G^ ＊ ＊ method without any constraints. The mechanism of bipyridine conformational isomerization was studied and the geometric parameters of transition states were located by B3LYP/6-311 G ^＊ ＊ The polarizable conductor calculation model （PCCM） was employed for aqueous solution calculations in order to evaluate the influence of water on energy parameters and selected structural parameters of optimized minimum energy conformations of bipyridines computed with B3LYP/6-311G^＊＊ method .