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Reactivity Indices in Density Functional Theory:  A New Evaluation of the Condensed Fukui Function by Numerical Integration

Gilardoni, F. and Weber, J. and Chermette, H. and Ward, Thomas R.. (1998) Reactivity Indices in Density Functional Theory:  A New Evaluation of the Condensed Fukui Function by Numerical Integration. Journal of Physical Chemistry B, 102 (20). pp. 3607-3613.

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Official URL: http://edoc.unibas.ch/dok/A5254447

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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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Bioanorganische Chemie (Ward)
UniBasel Contributors:Ward, Thomas R. R.
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
ISSN:1520-6106
e-ISSN:1520-5207
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:03 May 2017 08:39
Deposited On:22 Mar 2012 13:35

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