高等学校化学学报

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (7): 1171.

• 论文 • 上一篇    下一篇

H2C[P(Ph)2AUX]2和HC[P(Ph)2AUX]3(X=I,CI)型配合物的构象和Au (I)-Au(I)相互作用的从头算研究

苏忠民, 张红星, 支志明   

  1. 香港大学化学系, 香港
  • 收稿日期:1997-03-14 出版日期:1997-07-24 发布日期:1997-07-24
  • 作者简介:SU Zhong-Min, male, age of 36, Ph. D.,Professor

An ab inito Study on the Conformation and Gold(I)-Gold(I) Interaction of the Isomeric H2C[P (Ph)2AuX]2 and HC[P (Ph)2AuX], (X =I, Cl)

SU Zhong-Min, ZHANG Hong-Xing, Chi-Ming Che   

  1. Department of Chemistry, The University of Hong Kong, Hong Kong
  • Received:1997-03-14 Online:1997-07-24 Published:1997-07-24

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摘要： 根据配合物H2C[P(Ph)2AUX]2(X=I,CI)和HC[P(Ph)2AUX]3(X=I,CI)的晶体结构对它们进行了从头算研究,在MP2近似水平下得到绕C—P旋转所产生构象的势能曲线,从而揭示AU(I)－AU(I)相互作用. 计算结果表明,在所研究的四个配合物中均存在AU(I)-AU(I)相互作用,该作用较弱,约为10. 0～16. 5kJ/mol,与Schmibaur的实验估计值和Pyykko等对其它模型配合物的计算结果接近.

关键词: 从头算, 相互作用, 构象, Au(I)配合物

Abstract: Ab initio calculations were carried out on the complexes H2C[P(Ph)2AuX]2 (X = I,Cl)and HC[P (Ph)2AuX]3 (X = I,Cl) according to their crystal structures.The potential energy curvesof the conformations with respect to the rotations of C-Pbonds were generated at MP2 approxi- mate levels, which reveals Au (I)-Au (I) interactions.The calculations show that theAu(I)-Au(I) interactions exist in all the four complexes with the weak attraction about 10.0-16.5 kJ/mol that is close to the estimation of Schmidbaur and the calculation of Pyykko et al.for other model complexes.

Key words: Ab initio, Interaction, Conformation, Gold(I) complex

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