pi-Electronic Communication Through Mono and Multinuclear Gold(I) Complexes

摘要

We have theoretically studied gold(I) complexes of the type L-1-Au-1-L-2 and HCN-[Au-1-CN](n) (n = 1-8) using relativistic density functional theory at ZORA-BP86/TZ2P. Our purpose, besides determining structure and stability, is to analyze the bonding in our model systems in the conceptual framework of Kohn-Sham molecular orbital theory in combination with a quantitative bond energy decomposition scheme and analysis of the charge distribution. We focus on the pi-bonding interaction for a given ligand-gold coordination bond and how this is affected by the presence of the other ligand. We find pronounced pi-electronic communication through the gold(I) valence shell in complexes that involve a pi-donor as well as a pi-acceptor ligand.