A comparison of metallophilic attraction in (X–M–PH3)2 (M = Cu, Ag, Au; X = H, Cl)

Autor: Magnko, Lilia, Schweizer, Marcus, Rauhut, Guntram, Schütz, Martin, Stoll, Hermann, Werner, Hans-Joachim
Zdroj: Physical Chemistry Chemical Physics (PCCP); March 4, 2002, Vol. 4 Issue: 6 p1006-1013, 8p
Abstrakt: Energy partitioning schemes have been used to investigate the metallophilic attraction between gold, silver and copper atoms in model dimers of H–M–PH3 and Cl–M–PH3 type. Attraction between the monomers is found to be largest for M = Au, but the reduction from Au to Ag (Cu) is not more than 10–20% (25–35%). Equilibrium M–M distances, re(M–M), decrease by 0.2–0.3 Å from Au to Cu, and by 0.1–0.2 Å from Cl to H. An analysis of the intermolecular interaction energy shows that at re(M–M) dispersive and non-dispersive components are about equally important for all systems considered. 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 H (Cl) compounds.
Databáze: Supplemental Index
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