Separability of local reactivity descriptors
Title | Separability of local reactivity descriptors |
Publication Type | Journal Article |
Year of Publication | 2005 |
Authors | Tanwar, A, Pal, S |
Journal | Journal of Chemical Sciences |
Volume | 117 |
Issue | 5 |
Pagination | 497-505 |
Date Published | SEP |
Type of Article | Article |
ISSN | 0974-3626 |
Keywords | condensed 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. |
DOI | 10.1007/BF02708355 |
Type of Journal (Indian or Foreign) | Indian |
Impact Factor (IF) | 1.085 |
Divison category:
Physical and Materials Chemistry