Рубрики:
POLARIZABLE CONTINUUM MODEL
BORIC-ACID GLASS
XANTHENE DYES
FLUORESCEIN DERIVATIVES
DELAYED FLUORESCENCE
EOSIN-Y
ABSORPTION
PHOSPHORESCENCE
TRANSITIONS
EXCITATION
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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Держатели документа:
[Slyusareva, E. A.
Tomilin, F. N.
Sizykh, A. G.
Tankevich, E. Yu.
Kuzubov, A. A.
Ovchinnikov, S. G.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Tomilin, F. N.
Ovchinnikov, S. G.] Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Доп.точки доступа:
Slyusareva, E. A.; Tomilin, F. N.; Томилин, Феликс Николаевич; Sizykh, A. G.; Tankevich, E. Y.; Kuzubov, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич