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)

Abstract

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

CLC Number:

O641.1

TrendMD:

SU Zhong-Min, ZHANG Hong-Xing, Chi-Ming Che . 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)[J]. Chem. J. Chinese Universities, 1997, 18(7): 1171.

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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)

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