Determination of substitutional sites in heterocycles from the topologicalanalysis of the electron localization function (ELF)

Authors
Fuster, F Sevin, A Silvi, B
Citation
F. Fuster et al., Determination of substitutional sites in heterocycles from the topologicalanalysis of the electron localization function (ELF), J COMPUT CH, 21(7), 2000, pp. 509-514
Citations number
42
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN journal
01928651 → ACNP
Volume
21
Issue
7
Year of publication
2000
Pages
509 - 514
Database
ISI
SICI code
0192-8651(200005)21:7<509:DOSSIH>2.0.ZU;2-N
Abstract
The topological analysis of the electron localization function ELF has been carried out on five-membered (C4H4NH, C4H4PH, C4H4O, C4H4S) and six-member ed (C5H5N, C5H5P) heterocycles. The bonding in these molecules is discussed on the basis of the valence basin populations. It is shown that the values of the ELF function at the (3, 1) critical points between disynaptic basin s related to a given center provide a criterion to determine substitutional sites. (C) 2000 John Wiley & Sons, Inc.