************OWARI COMPLEX SEMINAR LXX**************

Title：3D-RISM-SCF Study on Solvatochromism and 
       Solvation Structures of Brooker's Merocyanine

Speaker：Yuichi Tanaka

Affiliation：Department of Chemistry, 
             Graduate School of Science, 
             Kyushu University

Date：Wed. Feb. 1st, 1:30 pm (Almost one hour)

Place：4th Lecture Room (1F), 
       Graduate School of Information Science

Abstract：
Solvatochromism is known as a phenomenon that the 
color of a solution changes depending on the 
solvent. The color change reflects the 
solute-solvent and solvent-solvent interactions, 
and therefore information about the interactions 
which exist in solution is obtained by the 
analyses of solvatochromism. The 3D-RISM theory, 
one of the integral equation theories of liquids, 
evaluates the spatial distribution of solvent 
molecules, and therefore it seems useful for the 
analyses of the detailed mechanism and the 
microscopic picture of solvatochromism. In this 
seminar, we report two studies on solvatochromism 
and solvation structures of Brooker's merocyanine 
(BM) using the 3D-RISM-SCF method, a hybrid 
method of the 3D-RISM theory and the electronic 
structure theory, and time-dependent density 
functional theory. Solvent and substituent 
effects on the absorption spectra of BM [1]. 
Solvatochromism and preferential solvation of BM 
in water-methanol mixtures [2].

[1] Y. Tanaka et al., J. Comput. Chem. 
    2015, 36, 1655.
[2] Y. Tanaka et al., in preparation.

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