AN ITERATIVE METHOD FOR CALCULATION OF GROUP ELECTRONEGATIVITIES

Authors
XIE Q SUN HM XIE GR ZHOU JJ
Citation
Q. Xie et al., AN ITERATIVE METHOD FOR CALCULATION OF GROUP ELECTRONEGATIVITIES, Journal of chemical information and computer sciences, 35(1), 1995, pp. 106-109
Citations number
22
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
35
Issue
1
Year of publication
1995
Pages
106 - 109
Database
ISI
SICI code
0095-2338(1995)35:1<106:AIMFCO>2.0.ZU;2-M
Abstract
A new method is presented for calculation of electronegativities of gr oups, or substituents, or substructures of molecules. The method combi nes the electron energies of the valence orbitals of each atom in the fragment. It is a simple calculation, well-suited to computers, which can provide the electronegativities of elements, atoms, substituents, substructures, and ionic groups. It is especially suited to calculatio n of the electronegativities of heterocyclic fragments.