Separability of local reactivity descriptors

The size-dependence of different local reactivity descriptors of dimer A2 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 nucleophi...

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Bibliographic Details
Published in:Journal of Chemical Sciences 2005-09, Vol.117 (5), p.497-505
Main Authors: Tanwar, Akhilesh, Pal, Sourav
Format: Article
Language:English
Subjects:
Dimers
Finite difference method
Mathematical analysis
Softness
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Summary:The size-dependence of different local reactivity descriptors of dimer A2 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.
ISSN:0253-4134
0974-3626
0973-7103
DOI:10.1007/BF02708355