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Science 5 April 1991:
Vol. 252. no. 5002, pp. 103 - 106
DOI: 10.1126/science.252.5002.103
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Articles

Approaches for Optimizing the First Electronic Hyperpolarizability of Conjugated Organic Molecules

S. R. MARDER 1, D. N. BERATAN 1, and L. -T. CHENG 2

1 Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109, and The Beckman Institute, California Institute of Technology, Pasadena, CA 91125
2 E. I. DuPont de Nemours and Company, Inc., Wilmington, DE 19880-0238

A two-state, four-orbital, independent electron analysis of the first optical molecular hyperpolarizability, beta, leads to the prediction that |beta| maximizes at a combination of donor and acceptor strengths for a given conjugated bridge. Molecular design strategies that focus on the energetic manipulations of the bridge states are proposed for the optimization of beta. The limitations of molecular classes based on common bridge structures are highlighted and more promising candidates are described. Experimental results supporting the validity of this approach are presented.

Submitted on October 22, 1990
Accepted on January 17, 1991


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