ChemInform Abstract: A Comparison of Metallophilic Attraction in (X—M—PH₃)₂ (M: Cu, Ag, Au; X: H, Cl).

Abstract

A Comparison of Metallophilic Attraction in (X-M-PH 3 ) 2 (M: Cu, Ag, Au; X: H, Cl). -Energy partitioning schemes based on density functional theory and ab initio calculations reveal that attraction between monomers in the title dimers is largest for M: Au. An analysis of the intermolecular interaction energy shows that, at the M-M equilibrium distance, dispersive and non-dispersive components are about equally important for all title systems. However, the contribution due to metal nd-nd interaction falls drastically from 43% (35%) for Au, over 30% (27%) for Ag, to 18% (13%) for Cu in the X: H