Ab initio Study on Transition Metal Binuclear Complexes MM'(O2CH)4(M,M'=Cr, Mo)

Chem. J. Chinese Universities ›› 1993, Vol. 14 ›› Issue (6): 831.

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Ab initio Study on Transition Metal Binuclear Complexes MM'(O₂CH)₄(M,M'=Cr, Mo)

GONG Liang-Fa, ZHANG Ming-Yu

Institute of Theoretical Chemistry, Jilin Unitvrsity, Stale Key Laboratory of Computational Theoretical Chemistry, Changchun, 130023

Received:1992-07-03 Revised:1993-02-24 Online:1993-06-24 Published:1993-06-24

Abstract

Abstract: In this paper, the ab initio calculations are performed on the metal-metal multiple bonds of the binuclear transition metal complexes MM'(O₂CH)₄, namely, Cr₂(O₂CH)₄, Mo₂(O₂CH)₄ and CrMo(O₂CH)₄. The optimized bond lengthes are in good agreement with the experimental values.The calculated results indicate that the Mo-Mo and Cr-Mo bonds are quadruple bonds which correspond to the configurations σ²π⁴δ² and σ²δ²π⁴ in Mo₂(O₂CH)₄ and CrMo(O₂CH)₄, respectively.For Cr₂(O₂CH)₄, the bonding property of Cr-Cr bond is explored by comparing the calculated results of three configurations.It is shown that a more rigorous theoretical calculation is needed in order to correctly describe the Cr-Cr multiple bonding essence.

Key words: Meral-metal multiple bond, Basis function, Ab initio, Atomic population, Electron correlation

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GONG Liang-Fa, ZHANG Ming-Yu. Ab initio Study on Transition Metal Binuclear Complexes MM'(O₂CH)₄(M,M'=Cr, Mo)[J]. Chem. J. Chinese Universities, 1993, 14(6): 831.

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Ab initio Study on Transition Metal Binuclear Complexes MM'(O₂CH)₄(M,M'=Cr, Mo)

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