Relationship between electronic structure and nonlinear optical activity of push-pull polyenes: Step towards a quantitative treatment

M. B. Zuev*, S. E. Nefediev, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Mesomeric effect of substituents in stereoregular push-pull polyenes has been studied, bond length alternation being used for the monitoring of π-electron displacement along the polyene segment. Quantitative calibration of the π-donor and π-acceptor strength of various substituents has been performed with the special scale of substituents mesomeric constants. A simple quantum chemical technique for estimation of mesomeric constants has been developed. A simple additive equation describing the substituents mesomeric effect on bond length alternation in push-pull polyenes has been elaborated. Specific push-pull effect has been demonstrated to be the essential feature of push-pull polyenes. A qualitative relationship between the suggested mesomeric constants and longitudinal hyperpolarizability has been established.

Original languageEnglish (US)
Pages (from-to)1211-1222
Number of pages12
JournalPolish Journal of Chemistry
Volume76
Issue number9
StatePublished - Sep 1 2002

Keywords

  • Mesomeric model of substituents
  • NLO chromophores
  • Push-pull polyenes

ASJC Scopus subject areas

  • Chemistry(all)

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