Tanwar, Akhilesh ; Pal, Sourav (2005) Separability of local reactivity descriptors Journal of Chemical Sciences, 117 (5). pp. 497-505. ISSN 0253-4134
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Official URL: http://www.ias.ac.in/chemsci/Pdf-sep2005/497.pdf
Related URL: http://dx.doi.org/10.1007/BF02708355
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Indian Academy of Sciences. |
| Keywords: | Local Reactivity Descriptors; Separability; Condensed Fukai Functions; Molecular Interactions |
| ID Code: | 25934 |
| Deposited On: | 04 Dec 2010 10:57 |
| Last Modified: | 17 May 2016 09:19 |
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