Studies on the Localized Molecular Orbital Properties for Syn and Anti Isomers of Dinuclear Mo-S Clusters

Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (8): 1113.

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Studies on the Localized Molecular Orbital Properties for Syn and Anti Isomers of Dinuclear Mo-S Clusters

LI Song, LI Qian-Shu, TANG Ao-Qing

Institute of Theoretical Chemistry, Jilin University, Changchun, 130023

Received:1991-07-16 Online:1992-08-24 Published:1992-08-24

Abstract

Abstract: On the basis of summarization of structural properties of a series of cluster compounds with a core of [Mo₂(μ-S)₂Y₂]²⁺ (Y=Oor S),the syn and anti isomers of typical compound were calculated by using the CNDO SCFand E-Rlocalization method.Their structures and bonding properties as well as the variety of Mo—Y(S) tribond with increasing the distance between Mo and Satoms were investigated.The inversion potential barrier between syn and anti isomers and the variance of molecular orbital properties were discussed.It is revealed that the molecular geometry factors play an important role in the formation of this barrier.

Key words: Localized molecular orbitals, Dinuclear Mo—S clusters, Chemical bonding

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LI Song, LI Qian-Shu, TANG Ao-Qing . Studies on the Localized Molecular Orbital Properties for Syn and Anti Isomers of Dinuclear Mo-S Clusters[J]. Chem. J. Chinese Universities, 1992, 13(8): 1113.

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Studies on the Localized Molecular Orbital Properties for Syn and Anti Isomers of Dinuclear Mo-S Clusters

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