A concealed property of total π -electron energy

Ivan Gutman, Ana Nikolić, Željko Tomović

Research output: Contribution to journalArticleAcademicpeer-review

8 Citations (Scopus)

Abstract

In the theory of total π-electron energy (E) an auxiliary quantity is defined via γ*=[n(2mn-E2)]/[2m(2m+n-2E)], where n and m denote the number of vertices and edges of the molecular graph. Within classes of structurally similar conjugated systems a very good linear correlation between γ* and n is observed, apparently contradicting to the way in which γ* (by definition) depends on n,m,E. We now establish the condition which E must satisfy, in order that γ* be a linear function of n: the condition for an exact linear relation between γ* and n is E=m.

Original languageEnglish
Pages (from-to)95-98
Number of pages4
JournalChemical Physics Letters
Volume349
Issue number1-2
DOIs
Publication statusPublished - 23 Nov 2001
Externally publishedYes

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