环并三环分子的理论研究

Theoretical Studies on Some Benzotricyclomolecules

使用Gaussian-94程序中的HF和DFT法对苯并环丙烷、苯并环丙酮、苯并环丙胺等相关分子进行了量子化学计算,分别在6-311G(d,p)和6-311+G(d,p)基组水平下用HF法和B3LYP法对标题物进行了全优化几何构型的量子化学计算,结果表明4Nπ电子体系的苯环键长交替程度大于4N+2体系并且存在明显的"共扼失稳定"现象.

By the employment of HartreeFock(HF)and density functional theory(DFT)in Gaussian94 Program, benzocyclopropane,benzocyclopropanone,benzocyclopropanamine and related molecules are calculated at HF and B3LYP levels using 6311G(d,p) and 6311+G(d,p) basis set. The calculated results show that the bond distance alternation of the benzene ring of 4N π electrons system is greater than 4N+2π electrons system;in addition,conjugatedunstabilization obviously exists in 4Nπ electrons system.