Solvent effect on the fluorescence spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study

Yukio Kawashima, Satoshi Yamamoto, Tetsuya Sakata, Haruyuki Nakano, Katsura Nishiyama, Ryo Akiyama

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1 Citation (Scopus)

Abstract

The solvent effect on the steady-state and time-resolved fluorescence spectra of coumarin 120 in water was studied utilizing a molecular dynamics simulation with combined quantum mechanical/molecular mechanical method. The constructed steady-state fluorescence spectra reproduced the Stokes shift of the experimental data. The solvent effects on the spectra were examined by constructing three different spectra: spectra using the entire system, spectra including water molecules only in the first solvent shell, and spectra excluding all water molecules. We found that the variation in C-C bond length makes the largest contribution to the solvent shift in the fluorescence spectrum, which indicates the importance of the electronic structure variation.

Original languageEnglish
Article numberSA024
Journaljournal of the physical society of japan
Volume81
Issue numberSUPPL. A
DOIs
Publication statusPublished - Jan 1 2012

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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