Gorman, Christopher B. and Marder, Seth R. (1995) Effect of Molecular Polarization on Bond-Length Alternation, Linear Polarizability, First and Second Hyperpolarizability in Donor-Acceptor Polyenes as a Function of Chain Length. Chemistry of Materials, 7 (1). pp. 215-220. ISSN 0897-4756. doi:10.1021/cm00049a033. https://resolver.caltech.edu/CaltechAUTHORS:20180322-161024640
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Abstract
The linear (α) and nonlinear (β, γ) molecular polarizabilities of a series of donor-acceptor polyenes containing 3-8 π-bonds are studied using the semiempirical AMl parametrization and finite-field (hyper)polarizability computations as a function molecular polarization and resulting changes in bond-length alternation. Plots of α, β, and γ versus bond length alternation had similar shapes (although different magnitudes) for each chain length. The changes in α, β, and γ with molecular length were fit to exponential functions (N^m) for various bond-length alternations. These values varied over a significant range depending upon the value of bond-length alternation chosen.
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| Additional Information: | © 1995 American Chemical Society. Received August 15, 1994. Revised Manuscript Received October 6, 1994. Part of this paper was written at the Center for Space Microelectronics Technology, Jet Propulsion Laboratory (JPL), California Institute of Technology under contract with the National Aeronautics and Space Administration (NASA). The work was sponsored by the Advanced Research Projects Agency through Contract 91-NC-146 administered by the Air Force Office of Scientific Research. Support from the National Science Foundation through Grant CHE-9106689 and from the Air Force Office of Scientific Research through grant F49620-92-J-0177 is also gratefully acknowledged. C.B.G. thanks the JPL directors office for postdoctoral fellowship. We thank William Goddard for access to computer facilities at the MSC/ BI. We thank Brian Pierce, Joseph Perry, Jean-Luc Bredas, Fabienne Meyers, Mireille Blanchard-Desce, and Shaul Mukamel for many helpful discussions and Bruce Tiemann for assistance in data analysis. | ||||||||||||
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| Issue or Number: | 1 | ||||||||||||
| DOI: | 10.1021/cm00049a033 | ||||||||||||
| Record Number: | CaltechAUTHORS:20180322-161024640 | ||||||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20180322-161024640 | ||||||||||||
| Official Citation: | Effect of Molecular Polarization on Bond-Length Alternation, Linear Polarizability, First and Second Hyperpolarizability in Donor-Acceptor Polyenes as a Function of Chain Length. Christopher B. Gorman and Seth R. Marder. Chemistry of Materials 1995 7 (1), 215-220. DOI: 10.1021/cm00049a033 | ||||||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||||
| ID Code: | 85424 | ||||||||||||
| Collection: | CaltechAUTHORS | ||||||||||||
| Deposited By: | Tony Diaz | ||||||||||||
| Deposited On: | 30 Mar 2018 22:13 | ||||||||||||
| Last Modified: | 15 Nov 2021 20:28 |
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