摘要：

We study the dependence of the aurophilic attraction (AuIAuI) in perpendicular model systems of the type [(ClAuPH3)2] on the ab initio method, basis set and different pseudopotentials used, and on relativity. The effects of varying the halogen (X = F, H, Cl, Me, Br, -CCH, I), the phosphine (L = PH3, PMe3, -NCH) and the metal (M = Cu, Ag, Au) on the MM interaction of the [(XML)2] dimer are also studied. The depth of the interaction potential increases with the softness of the group X. It decreases by 27% for M = Au, X = Cl and L = PH3 if relativistic effects are omitted at fixed geometry.

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