Perry, J. W. and Marder, S. R. and Meyers, F. and Lu, D. and Chen, G. and Goddard, W. A., III and Brédas, J. L. and Pierce, B. M. (1995) Hyperpolarizabilities of Push—Pull Polyenes Molecular Orbital and Valence-Bond Charge-Transfer Models. In: Polymers for Second-Order Nonlinear Optics. ACS Symposium Series. No.601. American Chemical Society , Washington, DC, pp. 45-56. ISBN 9780841232631. https://resolver.caltech.edu/CaltechAUTHORS:20180406-080326593
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Abstract
In this paper we review two theoretical approaches that illustrate the relationships between molecular (hyper)polarizabilities and bondlength alternation (BLA). In one approach, we employ sum-overstates calculations at the INDO-SDCI level on (CH_3)_2N-(CH=CH)_4-CHO, including an external, static, homogeneous electric field that unes the degree of ground-state polarization and BLA. In the second approach, we use a simple semiclassical model, wherein the mixing of valence bond (VB) and charge-transfer (CT) states along a BLA coordinate is treated. Qualitatively, the two approaches give very similar structure-property trends, that are consistent with experimental hyperpolarizability data on donor-acceptor polyenes. The agreement of the calculated trends reflects the importance of VB-CT energetics in determining them.
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| Additional Information: | © 1995 American Chemical Society. Received April 19, 1995. Published in print 11 August 1995. The research described in this paper was performed in part by the Jet Propulsion Laboratory, (JPL) California Institute of Technology, as part of its Center for Space Microelectronics Technology and was supported by the Advanced Research Projects Agency (administered by the Air Force Office of Scientific Research) and the Ballistic Missiles Defense Initiative Organization, Innovative Science and Technology Office, through a contract with the National Aeronautics and Space Administration (NASA). Support at the Beckman Institute from the National Science Foundation, the Air Force Office of Scientific Research and the North Atlantic Treaty Organization is gratefully acknowledged. The work in Mons was carried out within the framework of the Belgium Prime Minister's Office of Science Policy "Pôle d'Attraction Interuniversitaire en Chimie Supramoléculaire et Catalyse" and "Programme d'Implulsion en Technologie de l'lnformation" and is partly supported by the Belgium National Fund for Scientific Research (FNRS). | ||||||||||||||
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| Series Name: | ACS Symposium Series | ||||||||||||||
| Issue or Number: | 601 | ||||||||||||||
| DOI: | 10.1021/bk-1995-0601.ch003 | ||||||||||||||
| Record Number: | CaltechAUTHORS:20180406-080326593 | ||||||||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20180406-080326593 | ||||||||||||||
| Official Citation: | Hyperpolarizabilities of Push—Pull Polyenes J. W. Perry, S. R. Marder, F. Meyers, D. Lu, G. Chen, W. A. Goddard, III, J. L. Brédas, and B. M. Pierce Polymers for Second-Order Nonlinear Optics. August 11, 1995, 45-56 DOI:10.1021/bk-1995-0601.ch003 | ||||||||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||||||
| ID Code: | 85672 | ||||||||||||||
| Collection: | CaltechAUTHORS | ||||||||||||||
| Deposited By: | Ruth Sustaita | ||||||||||||||
| Deposited On: | 06 Apr 2018 16:06 | ||||||||||||||
| Last Modified: | 15 Nov 2021 20:31 |
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