The angle of total pi-electron energy and localization energies of alternant hydrocarbons
ACH-MODELS IN CHEMISTRY, vol.133, pp.137-141, 1996 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 133
- Publication Date: 1996
- Journal Name: ACH-MODELS IN CHEMISTRY
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.137-141
- Middle East Technical University Affiliated: No
Abstract
It has been proved that the localization energies of alternant hydrocarbons correlate linearly with cosines of the angle of total pi-electron energies of the corresponding sigma-complexes in chemical reactions. Topologically variable upper and lower bounds for the topological form of the localization energy are obtained. It has been shown that among the various sigma-complexes of the same compound, the one having the highest a(4) coefficient is more likely to form.