Reactivity indices in density functional theory: a new evaluation of the condensed Fukui function by numerical integration

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Title		Reactivity indices in density functional theory: a new evaluation of the condensed Fukui function by numerical integration
Authors		Gilardoni, François Weber, Jacques Chermette, Henry Ward, Thomas R.
Published in		Journal of Physical Chemistry. A. 1998, vol. 102, no. 20, p. 3607-3613
Abstract		The condensed Fukui functions fk of maleimide (1H-pyrrole-2,5-dione) have been calculated using a numerical integration scheme implemented in the deMon program package. The condensed functions show that soft nucleophiles interact with the α carbon atoms, whereas hard nucleophiles interact with the carbonyl carbon atoms, in accordance with the experimental evidence. The present method yields extremely few dispersed values of fk, whatever the basis sets, the numerical grids, and the exchange-correlation functionals used. Finally, the validity of the method has been successfully tested on a set of organic and organometallic molecules.
Identifiers		DOI: 10.1021/jp980521x
Full text		Other version: http://pubs.acs.org/doi/pdf/10.1021/jp980521x
Structures		Faculté des sciences / Section de chimie et biochimie / Département de chimie physique
Research group		Groupe Weber
Citation (ISO format)		GILARDONI, François et al. Reactivity indices in density functional theory: a new evaluation of the condensed Fukui function by numerical integration. In: Journal of Physical Chemistry. A, 1998, vol. 102, n° 20, p. 3607-3613. https://archive-ouverte.unige.ch/unige:2755

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Deposited on : 2009-09-21

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