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Stochastic model for photoinduced anisotropy
Author(s) -
Cantatore Valentina,
Granucci Giovanni,
Persico Maurizio
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.22931
Subject(s) - photoisomerization , chromophore , anisotropy , azobenzene , rotational diffusion , superposition principle , chemical physics , molecular dynamics , materials science , diffusion , molecular physics , chemistry , photochemistry , optics , molecule , computational chemistry , physics , thermodynamics , isomerization , quantum mechanics , catalysis , biochemistry , organic chemistry
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 chromo‐phores 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. © 2012 Wiley Periodicals, Inc.