APPROXIMATING THE TOTAL PI-ELECTRON ENERGY OF BENZENOID HYDROCARBONS - SOME NEW ESTIMATES OF (N,M)-TYPE


GUTMAN I., TURKER L.

INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, vol.32, no.10, pp.833-836, 1993 (Journal Indexed in SCI) identifier

  • Publication Type: Article / Article
  • Volume: 32 Issue: 10
  • Publication Date: 1993
  • Title of Journal : INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
  • Page Numbers: pp.833-836

Abstract

Three novel lower bounds for the total pi-electron energy of benzenoid hydrocarbons have been obtained. These bounds are of (n,m)-type, i.e., they are functions of only the number of carbon atoms (n) and the number of carbon-carbon bonds (m). Two of them are much better than the previously reported estimates of the same kind. The results obtained shed light on the dependence of the thermodynamic stability of benzenoid hydrocarbons on molecular structure. The extension of the results obtained to non-benzenoid alternant hydrocarbons is straightforward, but requires some caution.