Structure-function relationships for β, the first molecular hyperpolarizability
Abstract
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.
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.Additional details
- Eprint ID
- 85349
- DOI
- 10.1021/ja00070a016
- Resolver ID
- CaltechAUTHORS:20180316-153651815
- CHE-9106689
- NSF
- 91-NC-146
- Defense Advanced Research Projects Agency (DARPA)
- Air Force Office of Scientific Research (AFOSR)
- NASA
- Created
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2018-03-30Created from EPrint's datestamp field
- Updated
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2021-11-15Created from EPrint's last_modified field