Electronic Structure and Chemical Bond of (C5H5)2Ti(CO)20

Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (3): 440.

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Electronic Structure and Chemical Bond of (C₅H₅)₂Ti(CO)₂0

JIANG Xiao-Qin¹, WANG Yue², SHEN Er-Zhong¹, SUN Jia-Zhong¹

1. National Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun 130023;
2. Molecular Structure and Molecular Spectrum Laboratory, Jilin University, Changchun 130023

Received:1995-02-27 Online:1996-03-24 Published:1996-03-24

Abstract

Abstract: Ab initio method(STO-3G basis set)has been used to obtain the optimized structure for(C₅H₅)₂Ti(CO)₂.Ab initio(STO-3Gand STO-3-21Gbasis sets)calculations were carried out on the optimized structure to examine the electronic structure and chemical bond of(C₅H₅)₂Ti(CO)₂.The calculated results tally with the experimental ones,The theoretical study results show that the HOMO has the characteristic of back-donation to carbonyl orbital and the Ti-CO bonding is strongly dominated by back-bonding interaction.

Key words: Titanocene, Electronic structure, Optimized structure, Ab initio method

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JIANG Xiao-Qin, WANG Yue, SHEN Er-Zhong, SUN Jia-Zhong. Electronic Structure and Chemical Bond of (C₅H₅)₂Ti(CO)₂0[J]. Chem. J. Chinese Universities, 1996, 17(3): 440.

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Electronic Structure and Chemical Bond of (C₅H₅)₂Ti(CO)₂0

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