The angle of total pi-electron energy and localization energies of alternant hydrocarbons
ACH-MODELS IN CHEMISTRY, cilt.133, ss.137-141, 1996 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 133
- Basım Tarihi: 1996
- Dergi Adı: ACH-MODELS IN CHEMISTRY
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.137-141
- Orta Doğu Teknik Üniversitesi Adresli: Hayır
Özet
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.