Influence of electric field on the global and local reactivity descriptors: reactivity and stability of weakly bonded complexes

TitleInfluence of electric field on the global and local reactivity descriptors: reactivity and stability of weakly bonded complexes
Publication TypeJournal Article
Year of Publication2007
AuthorsKar, R, Chandrakumar, KRS, Pal, S
JournalJournal of Physical Chemistry A
Volume111
Issue2
Pagination375-383
Date PublishedJAN
Type of ArticleArticle
ISSN1089-5639
Abstract

The response of the global and local reactivity density-based descriptors (chemical potential, hardness, softness, Fukui function, and local softness) in the presence of external electric field has been studied for some of the simple prototype molecular systems. In addition to the analysis on the reactivity of these systems, the influence of the electric field on the interaction energy of the complexes formed by these systems has also been studied using the recently proposed semiquantitative model based on the local hard-soft acid-base principle. By using the inverse relationship between the global hardness and softness parameters, a simple relationship is obtained for the variation of hardness in terms of the Fukui function under the external electric field. It is shown that the increase in the hardness values for a particular system in the presence of external field does not necessarily imply that the reactivity of the system would be deactivated or vice versa.

DOI10.1021/jp065580m
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)2.883
Divison category: 
Physical and Materials Chemistry