Open metallocene——VIII. Electronic structure of PD_2ML compounds

Open metallocene——VIII. Electronic structure of PD_2ML compounds

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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. 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.

作者 ZHANG Yun-Hong LIU Ju-Zheng LIANG Ying-Qiu TANG Ao-Qing

机构地区 Institute of Theoretical Chemistry

出处《Acta Chimica Sinica English Edition》 SCIE CAS CSCD 1989年第4期333-341,共1页

关键词 VIII Open metallocene Electronic structure of PD2ML compounds PD

分类号 O6 [理学—化学]

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Acta Chimica Sinica English Edition

1989年第4期

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Open metallocene——VIII. Electronic structure of PD_2ML compounds

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