【摘要】 研究了双核金属多重键配合物Cp2MM’(μ-C8H8)(MM’=ScMn,TiCr,ScCo,TiFe,VMn,VV,CrCr)的结构和成键模式.计算结果表明,对于28价电子体系,Cp2V2(μ-C8H8)基态为含V-V三重键的三态构型,其等电子体Cp2TiCr(μ-C8H8)为Ti-Cr四重键的单态,等电子体Cp2ScMn(μ-C8H8)为Sc-Mn三重键的单态.对于30价电子体系,Cp2Cr2(μ-C8H8)基态为含Cr-Cr三重键的单态,等电子体Cp2VMn(μ-C8H8)为含V-Mn单键的三态,等电子体Cp2ScCo(μ-C8H8)和Cp2TiFe(μ-C8H8)为含Sc-Co和Ti-Fe双键的单态.在三态Cp2MM’(μ-C8H8)中,两个金属原子多为17电子构型,而单态结构中两种金属原子多分别为16和18电子构型.更多还原

【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.更多还原