Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 38, Issue 28, Pages 2411-2419Publisher
WILEY
DOI: 10.1002/jcc.24902
Keywords
solvatochromism; preferential solvation; Brooker's merocyanine; 3D-RISM-SCF method
Categories
Funding
- JSPS KAKENHI [15J04698, 16K05676, 16K05519, 15K05392]
- MEXT KAKENHI [16H00842]
- Grants-in-Aid for Scientific Research [16H00842, 15K05392, 26410030, 15J04698, 16K05676, 16K05519] Funding Source: KAKEN
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The excitation energy of Brooker's merocyanine in water-methanol mixtures shows nonlinear behavior with respect to the mole fraction of methanol, and it was suggested that this behavior is related to preferential solvation by methanol. We investigated the origin of this behavior and its relation to preferential solvation using the three-dimensional reference interaction site model self-consistent field method and time-dependent density functional theory. The calculated excitation energies were in good agreement with the experimental behavior. Analysis of the coordination numbers revealed preferential solvation by methanol. The free energy component analysis implied that solvent reorganization and solvation entropy drive the preferential solvation by methanol, while the direct solute-solvent interaction promotes solvation by water. The difference in the preferential solvation effect on the ground and excited states causes the nonlinear excitation energy shift. (c) 2017 Wiley Periodicals, Inc.
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