摘要
采用量子化学从头算方法,在6-311+G**基组水平上全优化了氯代乙烷(C2H5Cl),氯代乙烯(C2H3Cl),氯代乙炔(C2HCl),氯代1,3-丁二烯(C4H5Cl),氯苯(C6H5Cl),C8H7Cl的几何构型,对每个分子中的C-Cl键的键长、wiberg键序以及C-Cl键的键鞍点处的电荷密度进行了电子密度拓扑分析对比,得到了离域体系的大小与C-Cl键的键长、wiberg键序以及C-Cl键的键鞍点处的电荷密度的关系.
The molecular structures of C2H5Cl, C2H3Cl, C2HCl, C4H5Cl, C6H5Cl, and CsHTCl are optimized by the ab initio methods with 6-311＋G＊＊ basis set. The bond length, wiberg bond order and the electron density of C-Cl in every molecular are compared. The result shows the relationship of the delocalization of the π bonds with the bond length, wiberg bond order and the electron density of C-Cl in every moleculax.
出处
《石家庄学院学报》
2006年第3期32-34,共3页
Journal of Shijiazhuang University
关键词
离域
从头算
电子密度拓扑分析
delocalization
ab initio
electron density topological analysis
