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Second harmonic generation coefficients in push-pull polyenes:a model exact study

Ramasesha, S and Das, Puspendu K (1990) Second harmonic generation coefficients in push-pull polyenes:a model exact study. In: Chemical Physics, 145 (3). pp. 343-353.

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The correlated Pariser-Parr-Pople (PPP) model for interacting $\pi$ electrons is employed for calculating the model exact SHG coefficients $(\beta^{exact})$ of push-pull polyenes with 4 to 10 carbon atoms in the all-trans confuuration. These calculations are restricted to disubstituted polyenes with an electron donating (push) and an electron withdrawing (pull) groups. The effects of the push-pull strengths, the locations of the push and the pull groups in the chain, the twist around the polyene backbone, and the length of the chain, on the SHG response of these molecules are studied. These results are compared with that obtained $(\beta^{CT})$ from a simple two-state model where the excited state is a charge transfer state. The similarities and the differences in these two quantities $(\beta^{exact} and \beta^{CT})$ are discussed. Based on these results we present guide lines for synthesizing molecules with larger SHG coefficients.

Item Type: Journal Article
Publication: Chemical Physics
Publisher: Elsevier
Additional Information: Copyright of this article belongs to Elsevier.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 28 Sep 2007
Last Modified: 19 Sep 2010 04:39
URI: http://eprints.iisc.ac.in/id/eprint/11963

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