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Contributions of Conformational and Structural Defects to the Hyperpolarizabilities of Polymers.

Published online by Cambridge University Press:  26 February 2011

Steven M. Risser  and
Kim F. Ferris
Steven M. Risser
Affiliation:
Pacific Northwest Laboratory Richland, WA 99352.
Kim F. Ferris
Affiliation:
Pacific Northwest Laboratory Richland, WA 99352.
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Extract

The extent of the delocalized π electron network is of prime importance in determining hyperpolarizabilities of conjugated molecules. Thus, for conjugated polymers, disruptions to this continuous order such as structural and/or conformational defects may have a large influence on the hyperpolarizabilities. We have performed semiempirical electronic structure calculations for a series of model compounds such as polyenes and polyphosphazenes to determine the effects of structural and conformational defects on the hyperpolarizabilities. Briefly, we find that structural and conjugational defects enhance the hyperpolarizabilities of polyenes, but have little influence on polyphosphazenes due to their limited π delocalization.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 209: Symposium K – Defects in Materials , 1990 , 195
Copyright
Copyright © Materials Research Society 1991

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References

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