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Theoretical study of the interaction d 10 ‐d 8 between Pt(0) and M(I) on the [Pt(PH 3 ) 3 MPH 3 ] complexes (M = Cu, Ag, Au)
Author(s) -
Mendizábal Fernando,
OleaAzar Claudio,
Miranda Sebastian
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21294
Subject(s) - ab initio , electronic correlation , chemistry , ab initio quantum chemistry methods , configuration interaction , diagram , atomic physics , physics , quantum chemical , crystallography , electron , computational chemistry , molecule , nuclear physics , quantum mechanics , statistics , mathematics , excited state
Ab initio calculations suggest that a series of complexes of type [Pt(PH 3 ) 3 MPH 3 ] + (M = Au, Ag, Cu) are stable. We found that changes around the equilibrium distance PtM and in the interaction energies are sensitive to the electron correlation potential. This effect was evaluated using several levels of theory, including HF, MP2, and B3LYP. Both the magnitude of the interaction energies and distances PtM indicate a formal chemical bond, the latter being ratified by orbital diagram. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007