Citation: Wen LI, Ye LIU, Yuan Qi YIN. Electronic Structure Calculation for Co₆(μ₆-C)(μ₃-S)₂(CO)₁₂ Cluster[J]. Chinese Chemical Letters, ;1997, 8(4): 351-352. shu

Electronic Structure Calculation for Co₆(μ₆-C)(μ₃-S)₂(CO)₁₂ Cluster

Wen LI ^b ,
Ye LIU ^a ,
Yuan Qi YIN ^a

a Lanzhou Institute of Chemical Physics, Academia Sinlca;
b Research Center of Analysis and Measurement, Fudan University, Shanghai 200433

Received Date: 7 January 1997

The electronic structure of Co₆(μ₆-C)(μ₃-S)₂(CO)₁₂ molecule has been calculated by DV-Xα method.The results show that the reaction mechanism of CS₂ and Co₂(CO)₈ in synthesis seems only to undergo the additive and decarbonyl processes.The other result worthy of being mentioned is the calculated atomic charges that are Co0.3+,S1.29+,μ₆-C1.16-,C0.06- and O0.21-.S atom has not only the positive charge but also four times as much as that of Co atom.This is not in accordance with the electronegativities of 1.7 and 2.5 respectively for Co and S atom.
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