The effect of halogen substitution on the structure and electronic spectra of fluorone dyes


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.

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Выпуск журнала: Vol. 112, Is. 5

Номера страниц: 671-678

ISSN журнала: 0030400X

Место издания: NEW YORK



  • Slyusareva E.A. (Siberian Federal University)
  • Tomilin F.N. (Siberian Branch,Kirensky Institute of Physics,Russian Academy of Sciences)
  • Sizykh A.G. (Siberian Federal University)
  • Tankevich E.Y. (Siberian Federal University)
  • Kuzubov A.A. (Siberian Federal University)
  • Ovchinnikov S.G. (Siberian Branch,Kirensky Institute of Physics,Russian Academy of Sciences)

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