Computation of electron delocalization for extended cyclic conjugated molecules

Suhwan Song, Minwoo Han, Eun Ji Sim

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Abstract

Cyclic conjugated molecules have relatively planar conformations due to overlap of adjacent π-orbitals of delocalized electrons and which is strongly correlated with the degree of electron delocalization. We first demonstrate the quantitative relationship between structural heterogeneity and two structural parameters: out-of-plane distances of atoms and torsional angles between neighbouring aromatic moieties. The molecular characteristic-dependent trend of planarity is presented in terms of these two parameters for the number of unit moieties, type and distribution of linkers, and substituting alkyl groups. The method presented may provide a simple yet systematic guide for determining the degree of delocalization of cyclic conjugated molecules.

Original languageEnglish
Pages (from-to)999-1004
Number of pages6
JournalAustralian Journal of Chemistry
Volume69
Issue number9
DOIs
Publication statusPublished - 2016 Jan 1

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All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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