Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418085 | Journal of Molecular Structure: THEOCHEM | 2007 | 6 Pages |
Abstract
We studied the attraction between [Pt(PH3)3] and the metals (Hg(0) and Au(-I)) in the hypothetical [Pt(PH3)3M] isoelectronic complexes using ab initio methodology. We found that the 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 HF, MPn (n = 2-4), CCSD and CCSD(T). In the [Pt(PH3)3Hg] complex, at the different methodology levels are obtained interaction energies at the equilibrium distance Re (Pt-Hg) range from 10 to 42 kJ/mol. Such magnitude are in the order of a metallophilic interaction. On the other hand, in the [Pt(PH3)3Au]â complex, the interaction energies Au-Pt are range from 35 to 129 kJ/mol, beyond the metallophilic interaction. At long-distances, the behaviour of the [Pt(PH3)3-M] interaction may be related mainly to electrostatic, charge-induced dipole and dispersion terms, involving the individual properties of [Pt(PH3)3] and the individual metals. The dispersion term (Râ6) is found as the principal contribution in the stability at the long and short distances in the [Pt(PH3)3Hg] complex. While in [Pt(PH3)3Au]â complex, the electrostatic and charge-induced dipole terms are found as the principal contributions in the stability at the long distances.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Fernando Mendizabal, Daniela Donoso, Claudio Olea-Azar, Raúl Mera,