Title of article
Separability of local reactivity descriptors
Author/Authors
TANWAR، AKHILESH نويسنده , , PAL، SOURAV نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2005
Pages
9
From page
497
To page
505
Abstract
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.
Keywords
separability , Local reactivity descriptors , condensed Fukai functions , Molecular interactions
Journal title
Journal of Chemical Sciences
Serial Year
2005
Journal title
Journal of Chemical Sciences
Record number
121947
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