Theoretical Study on the Heteronuclear Metal-metal Multiple Bond Complexes Cp_2MM'(μ-C_8H_8)

Abstract

The structure and bonding of the heteronuclear metal-metal multiple bond complexes Cp 2 MM'( μ-C 8 H 8)( MM'=ScMn,TiCr,ScCo,TiFe,VMn) were theoretically studied. The calculated results shows that:( 1) for the 28 ve systems,the ground-state of Cp 2 V 2( μ-C 8 H 8) is triplet state with V-V triple bond,the isoelectronic Cp 2 TiCr( μ-C 8 H 8) is singlet state with Ti-Cr quadruple bond,and the isoelectronic species Cp 2 ScMn( μ-C 8 H 8) is singlet state with Sc-Mn triple bond.( 2) For the 30 valence electron systems, the ground-states of Cp 2 Cr 2( μ-C 8 H 8) is singlet state with Cr-Cr triple bond,the isoelectronic species Cp 2 VMn( μ-C 8 H 8) is triplet state with V-Mn single bond,while the isoelectronic species Cp 2 ScCo( μ-C 8 H 8) and Cp 2 TiFe( μ-C 8 H 8) are singlet states with double metal-metal bond. In the triplet state of Cp 2 MM'( μ-C 8 H 8),the two metal atoms are generally 17-electron configuration,while in the singlet state,the two metal atoms are generally respectively 16- and 18-electron configuration.