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Titolo:
Hydration and 'inverse hydration' of platinum(II) complexes: an analysis using the density functionals PW91 and BLYP
Autore:
Berges, J; Caillet, J; Langlet, J; Kozelka, J;
Indirizzi:
Univ Paris 05, Chim & Biochim Pharmacol & Toxicol Lab, CNRS, UMR 8601, F-75270 Paris 06, France Univ Paris 05 Paris France 06 , CNRS, UMR 8601, F-75270 Paris 06, France Univ Paris 06, Chim Theor Lab, F-75005 Paris, France Univ Paris 06 ParisFrance F-75005 Chim Theor Lab, F-75005 Paris, France
Titolo Testata:
CHEMICAL PHYSICS LETTERS
fascicolo: 5-6, volume: 344, anno: 2001,
pagine: 573 - 577
SICI:
0009-2614(20010831)344:5-6<573:HA'HOP>2.0.ZU;2-6
Fonte:
ISI
Lingua:
ENG
Soggetto:
VAN-DER-WAALS; CORRELATION-ENERGY; CIS-PLATIN; ACCURATE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
18
Recensione:
Indirizzi per estratti:
Indirizzo: Kozelka, J Univ Paris 05, Chim & Biochim Pharmacol & Toxicol Lab, CNRS, UMR 8601, 45 Rue St Peres, F-75270 Paris 06, France Univ Paris 05 45 Rue St Peres Paris France 06 Paris 06, France
Citazione:
J. Berges et al., "Hydration and 'inverse hydration' of platinum(II) complexes: an analysis using the density functionals PW91 and BLYP", CHEM P LETT, 344(5-6), 2001, pp. 573-577

Abstract

The interaction between two platinum complexes and water was investigated using the DFT functionals PW91 and BLYP. Previous MP2 and HF calculations have shown that when a H2O molecule approaches Pt with its O atom, the interaction is governed by electrostatics and the MP2 and HF interaction energy curves nearly coincide, whereas for the approach with H pointing towards Pt, there is a significant dispersion component portrayed only by MP2 calculations. Here we show that both PW91 and BLYP satisfactorily reproduce the MP2 curves, PW91 slightly exaggerating and BLYP slightly underestimating the dispersion-induced energy minima. This result is discussed in view of the different behavior of the two exchange functionals at large density gradients. (C) 2001 Elsevier Science B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 09/07/20 alle ore 23:44:15