Separability of local reactivity descriptors

TitleSeparability of local reactivity descriptors
Publication TypeJournal Article
Year of Publication2005
AuthorsTanwar, A, Pal, S
JournalJournal of Chemical Sciences
Volume117
Issue5
Pagination497-505
Date PublishedSEP
Type of ArticleArticle
ISSN0974-3626
Keywordscondensed Fukai functions, Local reactivity descriptors, molecular interactions, separability
Abstract

The size-dependence of different local reactivity descriptors of dimer A(2) and AB type of systems is discussed. We derive analytic results of these descriptors calculated using finite difference approximation. In particular, we studied Fukui functions, relative electrophilicity and relative nucleophilicity, local softness and local philicity. The results are explained using the example of the dimer of BH3NH3.

DOI10.1007/BF02708355
Type of Journal (Indian or Foreign)Indian
Impact Factor (IF)1.085
Divison category: 
Physical and Materials Chemistry