Abstract
Rotational isomerism effects on the optical spectra of a push-pull nonlinear optical chromophore 2-dicyanomethylen-3-cyano-4-{2-[E-(4-N,N-di(2-acetoxyethyl)-amino)-phenylene-(3,4-dibutyl)-thien-5]-E-vinyl}-5,5-dimethyl-2,5-dihydrofuran (FTC) in a few solvents have been studied using the time-dependent density functional theory in combination with the polarizable continuum model. It is shown that the maximum absorption peaks of the rotamers have difference of nearly 30 nm both in vacuum and in solutions. The population of the rotamers changes a lot in different solvents. Based on the geometries optimized by Hartree-Fock method, the Maxwell-Boltzmann averaged absorption has been calculated and the maximum absorption peak is in good agreement with experiment. It indicates that the bond length alternation can have an important effect on the optical spectra.
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