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

✍ Scribed by Fuster, Franck; Sevin, Alain; Silvi, Bernard

Book ID
102646191
Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
614 KB
Volume
21
Category
Article
ISSN
0192-8651

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✦ Synopsis

The topological analysis of the electron localization function ELF has been carried out on five-membered (C 4 H 4 NH, C 4 H 4 PH, C 4 H 4 O, C 4 H 4 S) and six-membered (C 5 H 5 N, C 5 H 5 P) 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 basins related to a given center provide a criterion to determine substitutional sites.

πŸ“œ SIMILAR VOLUMES

Fast topological analysis of 2D and 3D g
Fast topological analysis of 2D and 3D grids of data: Application to the atoms in molecule (AIM) and the electron localization function (ELF)
✍ Philippe Soler; Franck Fuster; Hilaire Chevreau πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 180 KB

## Abstract The topological analysis of grids of data is used for determination of surfaces or volumes around maxima. The volumes are then related to chemical information such as atoms or bonds, and can be used for integration of local properties such as electronic population. The problem of global