引用本文:
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.
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.
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.
Electronic Structure Calculation for Co6(μ6-C)(μ3-S)2(CO)12 Cluster
摘要:
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.
English
Electronic Structure Calculation for Co6(μ6-C)(μ3-S)2(CO)12 Cluster
Abstract:
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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