Theoretical study of the interaction d10-d8 between Pt(0) and M(I) on the [Pt(PH3)3-MPH3] + complexes (M = Cu, Ag, Au)

Abstract

Ab initio calculations suggest that a series of complexes of type [Pt(PH3)3-MPH3]+ (M = Au, Ag, Cu) are stable. We found that changes around the equilibrium distance Pt-M and in the interaction energies are sensitive to the electron correlation potential. This effect was evaluated using several levels of theory, including HP, MP2, and B3LYP. Both the magnitude of the interaction energies and distances Pt-M indicate a formal chemical bond, the latter being ratified by orbital diagram. © 2007 Wiley Periodicals, Inc.