Solvatochromism and preferential solvation of Brooker's merocyanine in water–methanol mixtures

Yuichi Tanaka, Yukio Kawashima, Norio Yoshida, Haruyuki Nakano

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2411-2419
Number of pages9
JournalJournal of Computational Chemistry
Volume38
Issue number28
DOIs
Publication statusPublished - Oct 30 2017

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Solvation
Excitation
Methanol
Excitation energy
Energy
Time-dependent Density Functional Theory
mole
Excited States
Interaction
Ground State
Free Energy
Entropy
Water
Three-dimensional
merocyanine
Excited states
Ground state
Free energy
Density functional theory
Model

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

Cite this

Solvatochromism and preferential solvation of Brooker's merocyanine in water–methanol mixtures. / Tanaka, Yuichi; Kawashima, Yukio; Yoshida, Norio; Nakano, Haruyuki.

In: Journal of Computational Chemistry, Vol. 38, No. 28, 30.10.2017, p. 2411-2419.

Research output: Contribution to journalArticle

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