Molecular simulation of solvent-induced Stokes shift in absorption/emission spectra of organic chromophoresстатья

Статья опубликована в высокорейтинговом журнале

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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.

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[1] Molecular simulation of solvent-induced stokes shift in absorption/emission spectra of organic chromophores / E. A. Nikitina, A. V. Odinokov, F. V. Grigoriev et al. // Journal of Physical Chemistry B. — 2007. — Vol. 111, no. 15. — P. 3953–3959. The values of steady-state solvatochromic Stokes shifts (SS) in absorption/emission electronic spectra of organic chromophores are studied theoretically in the framework of the Hush-Marcus model. Charge distributions for chromophore solutes in their S-0 and S-1 states are found by means of conventional quantum-chemical methods combined with the continuum PCM approach for treating solvation effects. The solvent reorganization energies, which are expected to correlate with the solvent-induced part of 1/2 SS, are found in a molecular dynamics (MD) simulation which invokes a novel method for separation of the inertial piece of the electrostatic response (Vener, et al. J. Phys. Chem. B 2006, 110, 14950). Computations, performed in two solvents (acetonitrile and benzene), consider three organic dyes: coumarin 153 as a benchmark system and two other chromophores, for which experimental spectra are also reported. The results are found to be in reasonable agreement with the experiment. A consistent treatment of nonlinear effect in the solvent response, promoted by the polarizability of solutes and contributing to the solvent reorganization energies (Ingrosso, et al. J. Phys. Chem. B 2005, 109, 3553), improves the results of computations. [ DOI ]

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