Hexagonal chains with minimal total π -electron energy

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)125-130
Journal / PublicationChemical Physics Letters
Volume337
Issue number1-3
Publication statusPublished - 30 Mar 2001

Abstract

The total π-electron energy of a conjugated molecule (within the framework of HMO approximation) can be calculated by its molecular graph. For the acyclic molecules, the extremal problem of some important types of conjugated molecules have been solved previously. This Letter for the first time deals with a type of cyclic conjugated molecule-benzenoid chains (hexagonal chains). We prove that in the set of all hexagonal chains with n hexagons, the linear polyacene has the minimal energy. Furthermore, a sharp lower bound of total π-electron energies of the hexagonal chain is also obtained.

Citation Format(s)

Hexagonal chains with minimal total π -electron energy. / Zhang, Fuji; Li, Zimao; Wang, Lusheng.

In: Chemical Physics Letters, Vol. 337, No. 1-3, 30.03.2001, p. 125-130.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review