The angle of total pi-electron energy and localization energies of alternant hydrocarbons

Turker L.

ACH-MODELS IN CHEMISTRY, cilt.133, ss.137-141, 1996 (SCI-Expanded) identifier identifier

  • 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.