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- W2997674002 endingPage "118008" @default.
- W2997674002 startingPage "118008" @default.
- W2997674002 abstract "The positive solvatochromism of three dyes, with a spectral behavior strongly dependents on the medium dipolarity/polarizability, was studied theoretically. Both a polarizable continuum-solvent model (CSM) and explicit solvent molecules were employed to model solvent effects. The CSM approach, coupled with ten different TDDFT methods, yielded unsatisfactory results in eleven solvents. The explicit-solvation calculations, thought of much higher computational cost, yielded excellent results. As CSM schemes are known correctly model non-specific electrostatic effects, our results indicate that the traditionally considered non-specific nature of solvent dipolarity needs to be reconsidered, requiring the explicit consideration of the solute-solvent interactions for their accurate theoretical description." @default.
- W2997674002 created "2020-01-10" @default.
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- W2997674002 date "2020-03-01" @default.
- W2997674002 modified "2023-09-24" @default.
- W2997674002 title "On the physical-chemical nature of solvent polarizability and dipolarity" @default.
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- W2997674002 doi "https://doi.org/10.1016/j.saa.2019.118008" @default.
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