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Theoretical Prediction of the Donor/Acceptor Site-Dependence on First Hyperpolarizabilities in Conjugated Systems Containing Azomethine Bonds

Published online by Cambridge University Press:  01 January 1992

Azuma Matsuura  and
Tomoaki Hayano
Azuma Matsuura
Affiliation:
Fujitsu Laboratories Ltd., 10-1 Morinosato-Wakamiya, Atsugi 243-01, Japan
Tomoaki Hayano
Affiliation:
Fujitsu Laboratories Ltd., 10-1 Morinosato-Wakamiya, Atsugi 243-01, Japan
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Abstract

We calculated frequency-dependent first hyperpolarizabilities for electro-optic Pockels effect, β(ω; 0, ω), in π-conjugated molecules containing azomethine bonds using the CNDO/S-CI sum-over-states method. First, we examined the dependence of static β on formulas for the two-center Coulomb integral, γAB. The choice of the γAB formula has little effect on the relative β value, but a considerable effect on the absolute value. Then we investigated the relationship between the magnitude of β(ω; 0, ω) and the donor/acceptor substitution sites. We found that the molecule with no donors or acceptors can be divided into donor and acceptor regions whose existence causes the donor/acceptor site-dependence of β(ω; 0, ω).

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 503
Copyright
Copyright © Materials Research Society 1993

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References

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