Density Functional Method Studies on Configuration and Electronic Structure of R—ReO3

Chem. J. Chinese Universities

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Density Functional Method Studies on Configuration and Electronic Structure of R—ReO₃

HE Xu-Min^*, YANG Pei-Xie, CHEN Zhe-Ning, FU Gang, XU Xin

College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China

Received:2008-02-19 Revised:1900-01-01 Online:2008-11-10 Published:2008-11-10
Contact: HE Xu-Min

Abstract

Abstract: We performed a systematic densities functional(X3LYP) study on the configuration and electronic structures of a series of high valence organorhenium oxides(R—ReO₃·L_n). Our calculations show that X3LYP function can give a good description of rhenium oxide geometries. In most cases, the deviations of bond lengths from the experimental results are less than 0.001 nm, while the errors of bond angels are around 1°. We found that the Lewis acidity and the strength of the Re—O bond could be subtly tuned by various R groups as well as amine ligands such that rhenium oxo can play a versatile role in catalytic oxidation. These results are rationalized in terms of NBO analysis and frontier orbital theory.

Key words: Organorhenium oxide, CH₃ReO₃, X3LYP method

CLC Number:

O641

TrendMD:

HE Xu-Min^*, YANG Pei-Xie, CHEN Zhe-Ning, FU Gang, XU Xin. Density Functional Method Studies on Configuration and Electronic Structure of R—ReO₃[J]. Chem. J. Chinese Universities, doi: .

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Density Functional Method Studies on Configuration and Electronic Structure of R—ReO₃

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