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Contents Vol 69(9)

Computation of Electron Delocalization for Extended Cyclic Conjugated Molecules

Suhwan Song A , Minwoo Han A and Eunji Sim A B
+ Author Affiliations
- Author Affiliations

A Department of Chemistry, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 120-749, Korea.

B Corresponding author. Email: esim@yonsei.ac.kr

Australian Journal of Chemistry 69(9) 999-1004 https://doi.org/10.1071/CH16183
Submitted: 24 March 2016  Accepted: 28 July 2016   Published: 22 August 2016

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.


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