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1 Polish Journal of Chemistry

1 2002

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Relationship Between Electronic structure and Nonlinear Optical Activity of Push-Pull Polyenes: Step Towards a Quantitative Treatment

Zuev M., Nefediev S. E., Bredas J. -L.

Polish Journal of Chemistry

2002

Vol. 76 / nr 9

1211-1222

Mesomeric effect of substituents in stereoregular push-pull polyenes has been studied, bond length alternation being used for the monitoring of _-electron displacement along the polyene segment. Quantitative calibration of the _-donor and _-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.