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Автор(ы) : Slyusareva E. A., Tomilin F. N., Sizykh A. G., Tankevich E. Y., Kuzubov A. A., Ovchinnikov S. G.
Заглавие : The effect of halogen substitution on the structure and electronic spectra of fluorone dyes
Место публикации : Opt. Spectrosc.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2012. - Vol. 112, Is. 5. - P.671-678. - ISSN 0030-400X, DOI 10.1134/S0030400X12040194
Примечания : Cited References: 44. - This work was supported by the FTsP Kadry GK-P333 and by the Siberian Branch of the Russian Academy of Sciences (Integration project no. 2). We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences (Moscow) and to the Complex of High-Performance Computations of the IKIT of Siberian Federal University. E. A. Slyusareva acknowledges support from the German Academic Exchange Service and the Ministry of Education and Science of the Russian Federation (the program "Mikhail Lomonosov II") of scientific research at the University of Regensburg and in the Helmholtz Center in Berlin (Germany).
Предметные рубрики: POLARIZABLE CONTINUUM MODEL
BORIC-ACID GLASS
XANTHENE DYES
FLUORESCEIN DERIVATIVES
DELAYED FLUORESCENCE
EOSIN-Y
ABSORPTION
PHOSPHORESCENCE
TRANSITIONS
EXCITATION
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 conformational 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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