金属有机配合物的近似分子轨道计算

Discussions of The Faraday Society Pub Date : 1969-01-01 DOI:10.1039/DF9694700027

I. H. Hillier, R. M. Canadine

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引用次数: 29

摘要

给出了金属有机配合物、双π-烯丙基钯、二茂铁和二苯铬的近似分子轨道计算结果。计算中考虑了电子相互作用，并考虑了所有价电子。成键主要涉及金属轨道和碳氢配体的π轨道。并与其他工作人员的计算结果和实验数据进行了比较。

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Approximate molecular orbital calculations on metallo-organic complexes

The results of approximate molecular orbital calculations on the metallo-organic complexes, palladium bis π-allyl, ferrocene, and dibenzene chromium are presented. The calculations include electron interaction and all valence electrons are considered. The bonding involves mainly the metal orbitals and the π orbitals of the hydrocarbon ligand. The results are compared with those of other workers and with experimental data.

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Discussions of The Faraday Society

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