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Structure-function relationships for β, the first molecular hyperpolarizability

Risser, Steven M. and Beratan, David N. and Marder, Seth R. (1993) Structure-function relationships for β, the first molecular hyperpolarizability. Journal of the American Chemical Society, 115 (17). pp. 7719-7728. ISSN 0002-7863.

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A four-orbital model is used to map the overall dependence of β, the first electronic hyperpolarizability, on chemical parameters such as donor/acceptor strength and coupling between bridge and donor/acceptor orbitals. These calculations are used to develop general structure-property relationships for β and to demonstrate the physical origin of maxima, minima, and zeros in β. Comparison with multiorbital calculations on specific molecules show that the general relationships apply to more complex structures as well. A number of strategies for manipulating β by varying molecular structure emerge from the analysis. We show that the absolute maxima in the β surfaces fall outside of the range that has been probed using conventional organic donors and acceptors.

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Additional Information:© 1993 American Chemical Society. Received September 28, 1992. Support of this work from the National Science Foundation (Grant No. CHE-9106689 and a National Young Investigator Award to D.N.B.) and the Defense Advanced Research Projects Agency (Grant No. 91-NC-146) administered by the Air Force Office of Scientific Research through agreements with the National Aeronautics and Space Administration is gratefully acknowledged. This work was performed, in part, at the Center for Space Microelectronics, Jet Propulsion Laboratory, California Institute of Technology.
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Defense Advanced Research Projects Agency (DARPA)91-NC-146
Air Force Office of Scientific Research (AFOSR)UNSPECIFIED
Issue or Number:17
Record Number:CaltechAUTHORS:20180316-153651815
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Official Citation:Structure-function relationships for .beta., the first molecular hyperpolarizability. Steven M. Risser, David N. Beratan, and Seth R. Marder Journal of the American Chemical Society 1993 115 (17), 7719-7728. DOI: 10.1021/ja00070a016
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:85349
Deposited By: Tony Diaz
Deposited On:30 Mar 2018 19:36
Last Modified:03 Oct 2019 19:30

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