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A model exact calculation of SHG coefficients in polysubstituted push-pull polyenes

Albert, IDL and Das, Puspendu K and Ramasesha, S (1990) A model exact calculation of SHG coefficients in polysubstituted push-pull polyenes. In: Chemical Physics Letters, 168 (5). pp. 454-460.

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We report the model exact second-harmonic generation coefficients $(\beta^{exact})$ in polysubstituted all-trans push—pull polyenes up to ten carbon atoms. The Pariser-Parr-Pople (PPP) model with standard molecular parameters has been used in the calculations. The two-state charge-transfer model in these systems is inadequate and an exact calculation is necessary to obtain reliable SHG coefficients. We find that for a fixed geometry, $\beta$ is enhanced if all the electron withdrawing substituents (pull) are successively placed from one end of the polyene chain and all the electron pushing groups (push) from the other. A twisted conformation of the polyene backbone leads to large SHG coefficients at the YAG laser frequency since the system approaches two-photon resonance. For a given chain length, the SHG coefficients increase with increase in the number of the push and pull groups.

Item Type: Journal Article
Publication: Chemical Physics Letters
Publisher: Elsevier Science B.V.
Additional Information: Copyright of this article belongs to Elsevier Science B.V.
Keywords: SHG;push-pull polyenes;Pariser—Parr—Pople;PPP
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 19 Feb 2008
Last Modified: 19 Sep 2010 04:41
URI: http://eprints.iisc.ac.in/id/eprint/12708

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