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Sudden Polarization in Push-Pull Polyenes: A Model Exact Study

Albert, IDL and Ramasesha, S (1990) Sudden Polarization in Push-Pull Polyenes: A Model Exact Study. In: Journal of Physical Chemistry, 94 (17). pp. 6540-6543.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/j100380a006

Abstract

In substituted polyenes, it has been conjectured that a large charge separation occurs when a rotation of $90^o$ is carried out about a double bond. In this paper, using a model exact solution of the Pariser-Parr-Pople (PPP) model for the low-lying states of push-pull polyenes, we show that this is indeed the case. Among these states, a state derived from the lowest one-photon state and another derived from a higher two-photon state of the unsubstituted polyene exhibit sudden polarization. The exact position of these states in the eigenvalue spectrum depends upon the push-pull strength and the length of the chain. A large change in the dipole moment at a rotational angle of $90^o$ is observed in these states even for very small push-pull strengths and is independent of the actual position of the substituents provided the substitution breaks both the electron-hole symmetry and the inversion symmetry of the polyene.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Ramya Krishna
Date Deposited: 12 Jul 2007
Last Modified: 25 Jan 2012 07:20
URI: http://eprints.iisc.ac.in/id/eprint/11496

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