Open metallocene——VIII. Electronic structure of PD_2ML compounds

作     者：ZHANG Yun-Hong LIU Ju-Zheng LIANG Ying-Qiu TANG Ao-Qing 

作者机构：Institute of Theoretical ChemistryJilin UniversityChangchun 

出 版 物：《Acta Chimica Sinica English Edition》 (Chin J Chem)

年 卷 期：1989年第7卷第4期

页      面：333-341页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

主　　题：VIII Open metallocene Electronic structure of PD2ML compounds PD 

摘      要：EHMO method has been used to calculate the electronic structure of PD_2ML compounds (PD-pentadienyl or methyl-substituted one, M-transition metal atom, L-Lewis base). Compared with CP_2M (CP-cyclopentadienyl), fragment orbitals of PD_2M serve as starting point for general account of the effects of forming M-L bonds on configuration, conformation and stability of PD_2- ML compounds.