Stochastic model for photoinduced anisotropy

Journal of Computational Chemistry
Valentina CantatoreMaurizio Persico

Abstract

We present a stochastic model for the kinetics of photoinduced anisotropy in a sample of molecular chromophores that may undergo photoisomerization. It is assumed that the chromophores do not interact among them, but are embedded in a medium that slows down the rotational diffusion. The model makes use of data about the photoinduced reorientation of the single chromophore, its photoisomerization and its rotational diffusion, that are made available by molecular dynamics simulations. For the first time such molecular scale processes are computationally connected to the development of anisotropy in a large sample and on a long time scale. A test on azobenzene shows the potentiality of the method and the interplay between photoinduced anisotropy and photoisomerization.

References

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Sep 24, 2009·Physical Chemistry Chemical Physics : PCCP·Maurizio Persico, Piet Van Leuven
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Nov 26, 2009·The Journal of Chemical Physics·Yusuke OotaniTetsuya Taketsugu
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Mar 16, 2011·Journal of the American Chemical Society·Teresa CusatiMaurizio Persico

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Citations

Oct 22, 2014·Physical Chemistry Chemical Physics : PCCP·Valentina CantatoreMaurizio Persico

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