Artículo de revista
Theoretical study of the interaction d10-d8 between Pt(0) and M(I) on the [Pt(PH3)3-MPH3] + complexes (M = Cu, Ag, Au)
Fecha
2007Registro en:
International Journal of Quantum Chemistry, Volumen 107, Issue 6, 2018, Pages 1454-1458
00207608
1097461X
10.1002/qua.21294
Autor
Mendizábal Emaldía, Fernando
Olea Azar, Claudio
Miranda, Sebastian
Institución
Resumen
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.