Consequences of strong coupling between solvation and electronic structure in the excited state of a betaine dye

The Journal of Physical Chemistry. B
Tateki Ishida, Peter J Rossky

Abstract

The electronic ground and excited-state structures of the betaine dye molecule pyridinium- N-phenoxide [4-(1-pyridinio)phenolate] are investigated both in the gas phase and in aqueous solution, using the reference interaction site model self-consistent-field (RISM-SCF) procedure within a CASSCF framework. We obtain the total free energy profiles in both the ground and excited states with respect to variation in the torsion angle between the phenoxide and pyridinium rings. We analyze the effect of solvent on the variation of the solute dipole moment and on the charge transfer character in the excited state. In the gas phase, it is shown that the potential energy profile in the excited-state decreases monotonically toward a perpendicular ring orientation and the dipole moment decreases along with decreasing charge localization. In water, the free energy surface for twisting is better characterized as nearly flat along the same coordinate for sterically accessible angles. These results are analyzed in terms of contributions of the solvation free energy, the solute electronic energy, and their coupling. Correspondingly, the dependence of the charge transfer character on solute geometry and solvation are analyzed, and the important ...Continue Reading

References

Jul 28, 1994·Nature·P J Rossky, J D Simon
Sep 29, 2006·The Journal of Physical Chemistry. a·Hyojoon KimPeter J Rossky

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Citations

Jun 18, 2011·The Journal of Physical Chemistry. a·José Maximiano F Pinheiro, Celso P de Melo
Nov 21, 2013·The Journal of Physical Chemistry. a·Romain LetrunEric Vauthey
Apr 21, 2010·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·Guillaume DuvanelEric Vauthey
Apr 24, 2013·Physical Chemistry Chemical Physics : PCCP·Hirofumi Sato
Nov 29, 2016·Nature Communications·Tim B van DrielKelly J Gaffney
Feb 19, 2009·The Journal of Physical Chemistry. a·N Arul Murugan, Hans Agren
Dec 25, 2016·The Journal of Physical Chemistry. a·Roman G FedunovEric Vauthey
Dec 14, 2016·Chemical Reviews·Tatu KumpulainenEric Vauthey
Sep 13, 2014·Chemical Reviews·Vanderlei G MachadoChristian Reichardt

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