Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine

Enrico Benassi, Peter S. Sherin

Результат исследований: Материалы для журналаСтатья

4 Цитирования (Scopus)

Аннотация

Neutral/zwitterionic form equilibrium, excited state wave functions, absorption and emission spectra of kynurenine (KN) in various solvents (water, methanol, ethanol, and dimethylsulfoxide) have been studied theoretically. The ground electronic state geometries have been optimized by density functional theory methods; the geometries of the first two singlets excited electronic states have been optimized using the CASSCF technique. The influence of the solvent was taken into account by the calculation of the solvation free energies using the Polarizable Continuum Model (PCM). The spectra of electronic absorption and fluorescence emission have been calculated by the CS-INDO S-CI and SDT-CI methods [Momicchioli, Baraldi, and Bruni, Chem Phys, 1983, 82, 229]. The calculated data reproduce the experimental positions of maxima and the solvent-induced shifts of the absorption and emission bands well. The energy gap between the two lowest excited states of KN increases from aprotic to protic solvents. This fact suggests that the "proximity effect" cannot be responsible for the ultrafast decay of KN fluorescence in protic solvents.

Язык оригиналаАнглийский
Страницы (с-по)3799-3804
Число страниц6
ЖурналInternational Journal of Quantum Chemistry
Том111
Номер выпуска14
DOI
СостояниеОпубликовано - 15 ноя 2011
Опубликовано для внешнего пользованияДа

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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