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Titolo:
Hydration of platinum(II) complexes: a molecular mechanics study using atom-based force-field parameters
Autore:
Langlet, J; Berges, J; Caillet, J; Kozelka, J;
Indirizzi:
Univ Paris 06, UMR CNRS 7616, Chim Theor Lab, F-75005 Paris, France Univ Paris 06 Paris France F-75005 Chim Theor Lab, F-75005 Paris, France Lab Chim & Biochim Pharmacol & Toxicol, UMR CNRS 8601, F-75006 Paris, France Lab Chim & Biochim Pharmacol & Toxicol Paris France F-75006 aris, France
Titolo Testata:
THEORETICAL CHEMISTRY ACCOUNTS
fascicolo: 3-4, volume: 104, anno: 2000,
pagine: 247 - 251
SICI:
1432-881X(200007)104:3-4<247:HOPCAM>2.0.ZU;2-I
Fonte:
ISI
Lingua:
ENG
Soggetto:
HYDROGEN-BOND; WATER DIMER; ENERGY; ABINITIO; CRYSTAL;
Keywords:
platinum complexes; molecular mechanics; ab initio second-order Moller-Plesset;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
29
Recensione:
Indirizzi per estratti:
Indirizzo: Langlet, J Univ Paris 06, UMR CNRS 7616, Chim Theor Lab, 4 Pl Jussieu, F-75005 Paris,France Univ Paris 06 4 Pl Jussieu Paris France F-75005 5 Paris,France
Citazione:
J. Langlet et al., "Hydration of platinum(II) complexes: a molecular mechanics study using atom-based force-field parameters", THEOR CH AC, 104(3-4), 2000, pp. 247-251

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)] (denoted2). 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 withina 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 Moller-Plesset, MP2) methods. We discuss some possiblesimplifications 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.

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Documento generato il 12/07/20 alle ore 04:23:35