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


Turker L.

ACH-MODELS IN CHEMISTRY, vol.133, pp.137-141, 1996 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 133
  • Publication Date: 1996
  • Journal Name: ACH-MODELS IN CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.137-141

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.