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化学学报
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化学学报 ›› 1990, Vol. 48 ›› Issue (12): 1147-1152.    下一篇

研究论文

(Ph3P)2,Co(CO)2Cl和(dppe-P,P)2CO(CO)+的分子轨道研究

张真工;王序昆;席真   

  1. 南开大学元素有机化学研究所
  • 发布日期:1990-12-15

Studies on the molecular orbitals of (ph3p)2co(co)cl adn (dppe-p,p)2co(co)+

ZHANG ZHENGONG;WANG XUKUN;XI ZHEN   

  • Published:1990-12-15

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本文对(PH3P)2, Co(CO)2Cl和(dppe-P,P)2CO(CO)+(dppe=Ph2CH2CH2PPh2)五配位C2O对称性模型化合物进行了分轨道研究, 结果表明, 钴的3d轨道很少参与成键, 钴的4s, 4P与配体的S,P轨道通过形式上的二电子三中心键和二电子二中心键的相互作用构成五配位, 此外, 还解释了这两种化合物不同稳定性的原因。

关键词: 氯化物, 计算机应用, 苯 P, 羰基化合物, 三苯基膦, 化学键, 钴络合物, 磷化合物, 五配位, 微分重叠间忽略近似

MO calculation for model complexes of (Ph3P)2Co(CO)2Cl and (dppe-P, P)2Co(CO)+ were performed using INDO method. The results reveal that d orbitals contribute a little to the bonding between cobalt and ligands. The bonding picture between 4s or 4p orbitals of cobalt and s or p ones of ligands can be considered as three-center-two-electron and two-center-two-electron bonds. The difference in stability of the two species has been explained.

Key words: CHLORIDE, COMPUTER APPLICATIONS, BENZENE P, CARBONYL COMPOUNDS, TRIPHENYLPHOSPHINE, CHEMICAL BONDS, COBALT COMPLEX, PHOSPHORUS COMPOUNDS, PENTACOORDINATE, INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND

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