|
|
|
|
| LEADER |
01000caa a22002652c 4500 |
| 001 |
NLM274365502 |
| 003 |
DE-627 |
| 005 |
20250222015101.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231225s2017 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.24902
|2 doi
|
| 028 |
5 |
2 |
|a pubmed25n0914.xml
|
| 035 |
|
|
|a (DE-627)NLM274365502
|
| 035 |
|
|
|a (NLM)28762242
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Tanaka, Yuichi
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Solvatochromism and preferential solvation of Brooker's merocyanine in water-methanol mixtures
|
| 264 |
|
1 |
|c 2017
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Revised 20.11.2019
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2017 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a 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. © 2017 Wiley Periodicals, Inc
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, Non-U.S. Gov't
|
| 650 |
|
4 |
|a 3D-RISM-SCF method
|
| 650 |
|
4 |
|a Brooker's merocyanine
|
| 650 |
|
4 |
|a preferential solvation
|
| 650 |
|
4 |
|a solvatochromism
|
| 700 |
1 |
|
|a Kawashima, Yukio
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Yoshida, Norio
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Nakano, Haruyuki
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 28 vom: 30. Okt., Seite 2411-2419
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
|
| 773 |
1 |
8 |
|g volume:38
|g year:2017
|g number:28
|g day:30
|g month:10
|g pages:2411-2419
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.24902
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 38
|j 2017
|e 28
|b 30
|c 10
|h 2411-2419
|