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Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies (39 visite)
Theoretical Chemistry Accounts, 2016 Dec; N/D: N/D-N/D.
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In this study, we analyze the photophysics of the N-methyl-6-oxyquinolinium
betaine (MQ) solvatochromic dye in aqueous solution, focussing on the
important structural rearrangement of its first solvation shell
following the electronic excitation, which is characterized by a strong
charge transfer. To this aim, we compare the results provided by ground-
and excited-state ab-initio molecular dynamics with that of full QM
calculations on clusters including a small number of solvent molecules
(from 1 to 4), taking into account bulk solvent effects by the
Polarizable Continuum Model. The two methods agree in predicting that
while in the ground electronic state between three and four water
molecules are strongly coordinated to the oxygen atom of MQ, in the
excited state two water molecules are present in the first solvation
layer of the MQ oxygen. Vertical excitation and emission energies
computed on the structures provided by the two approaches allow for
estimates of the Stokes shift consistent with the experimental results.
On the ground of the present results, some general considerations on the
advantages and limitations of the dynamical and static approaches in
describing a photoactivated process in solution are proposed.
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