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The Important Role of Heteroaromatics in the Design of Efficient Second-Order Nonlinear Optical Molecules: Theoretical Investigation on Push-Pull Heteroaromatic Stilbenes

Varanasi, Pushkara Rao and Jen, Alex KY and Chandrasekhar, J and Namboothiri, INN and Rathna, A (1996) The Important Role of Heteroaromatics in the Design of Efficient Second-Order Nonlinear Optical Molecules: Theoretical Investigation on Push-Pull Heteroaromatic Stilbenes. In: Journal of American Chemical Society, 118 (49). pp. 12443-12448.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/ja960136q

Abstract

First hyperpolarizabilities of a large number of push-pull substituted conjugated systems with heteroaromatic spacers have been calculated. The static, nonresonant components were computed at the ab initio level (4-31G basis) using the coupled perturbed Hartree-Fock approach and at the AM1 level employing the finite field method. Sum-over-states procedure has also been used with the AM1/CI method to compute beta(0) and beta at an excitation energy of 1.17 eV. The computed beta values at the various levels are reasonably similar and exhibit the same trends. The largest values are obtained with a donor on pyrrole and an acceptor on thiophene or thiazole. The variations do not always inversely follow the order of delocalization energies of the heterocyclic rings. The trends in the dipole moment changes and transition energies between the ground and first excited charge-transfer state primarily determine the variations in the computed beta values.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Organic Chemistry
Date Deposited: 20 Aug 2009 11:27
Last Modified: 19 Sep 2010 05:25
URI: http://eprints.iisc.ernet.in/id/eprint/18888

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