ISSN:
1432-2234
Keywords:
Key words: Platinum complexes
;
Molecular mechanics
;
Ab initio second-order Møller
;
Plesset
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. This work is related to the interaction of water with two platinum(II) complexes, [Pt(NH3)4]2+ (denoted 1) and trans-[Pt(OH)2(NH3)2] (denoted 2). We have considered two approaches of a water molecule to complexes 1 and 2 along the z-axis normal to the platinum(II) coordination plane: approach I, with the water oxygen oriented towards Pt, and approach II, with one water hydrogen directed towards Pt. Calculations have been performed within a molecular mechanics method based upon the interaction potentials proposed earlier by Claverie et al. and subsequently adjusted to results obtained with symmetry – adapted perturbational theory as well as with supermolecule (up to second-order Møller–Plesset, MP2) methods. We discuss some possible simplifications of the potentials mentioned. The results relative to the hydration of Pt complexes 1 and 2 following approach I or II are discussed and compared to recent (MP2) ab initio energy–distance curves that we have recently determined. The MP2 calculations have shown that besides exchange–repulsion contributions, which are very similar in all hydrated complexes, approach I is mainly governed by electrostatics, whereas for approach II both electrostatic and dispersion contributions are important.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140000147
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