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Theoretical Studies of the Quadratic Polarizabilities of Rigid-Rod Monomers

Published online by Cambridge University Press:  26 February 2011

Nelson G. Rondan ,
Zenon Lysenko  and
Wen-Fang Hwang
Nelson G. Rondan
Affiliation:
The Dow Chemical Company, Central Research, 1702 Building, Midland, Michigan 48674
Zenon Lysenko
Affiliation:
The Dow Chemical Company, Central Research, 1702 Building, Midland, Michigan 48674
Wen-Fang Hwang
Affiliation:
The Dow Chemical Company, Central Research, 1702 Building, Midland, Michigan 48674
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Abstract

One of the requirements in the theoretical determination of optical nonlinearities is the structure of the molecule. Since most of the molecules that we are interested in examining have not been made, we deemed it necessary to determine their molecular geometries. The structures of 2,6-diphenylbenzo[1,2-d:4,5-d']bisoxazole, 2,6-diphenylbenzo[ 1,2-d:5,4-d']bisoxazole, and 2,2'-p-phenylenebisbenzoxazole, and their corresponding donor- and acceptor-substituted derivatives were determined computationally using the AM1 (Austin Model 1) molecular orbital program. The quadratic polarizabilities (β's) of these model compounds were then computed using the CNDO/S (Complete Neglect of Differential Overlap/ Spectroscopy) program and frontier molecular orbital theory. Results from these calculations will be expounded.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 134: Symposium J – Materials Science and Engineering of Rigid-Rod Polymers , 1988 , 603
Copyright
Copyright © Materials Research Society 1989

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References

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