Тип публикации: статья из журнала
Год издания: 2012
Идентификатор DOI: 10.1134/S0030400X12040194
Ключевые слова: Continuum mechanics, Dyes, Fluorescence, Methanol, Molecular vibrations, Quantum chemistry, Vacuum, B3LYP density functional, Bond lengths and angles, Charge redistribution, Dianions, Effect of halogen substitution, Electronic absorption, Electronic spectrum, Fluorescence wavelength, Fluorones, In-vacuum, Oscillator strengths, Polarized continuum models, Quantum chemical computations, Red-shifted, Rose Bengal, Stokes shift, Transition dipole moments, Organic solvents
Аннотация: By means of the B3LYP density functional method with the use of the polarized continuum model PCM, we have performed quantum-chemical computations of the electronic absorption and fluorescence spectra of fluorone dianions: fluorescein, dibromofluorescein, eosin, erythrosine, and Rose Bengal in vacuum and methanol. We have revealed Показать полностьюconformational features of the structure of fluorone dianions (charge redistribution, changes in the bond lengths and angles between bonds) second by the halogen substitution, the transition from the ground state to an excited state, and the change of the solvent (vacuum-methanol). Absorption and fluorescence wavelengths, constant dipole moments, transition dipole moments, and oscillator strengths have been calculated. We have showed that, upon halogenation of fluorones, the absorption spectra are redshifted and the Stokes shift decreases, which is qualitatively consistent with experimental results.
Журнал: OPTICS AND SPECTROSCOPY
Выпуск журнала: Vol. 112, Is. 5
Номера страниц: 671-678
ISSN журнала: 0030400X
Место издания: NEW YORK
Издатель: MAIK NAUKA/INTERPERIODICA/SPRINGER