Computational and experimental investigation of the optical properties of the chromene dyes B. F. Minaev, R. R. Valiev, E. N. Nikonova [et.al.]
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ArticleSubject(s): адсорбция | флуоресценция | теория функционала плотности | красителиGenre/Form: статьи в журналах Online resources: Click here to access online
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The Journal of Physical Chemistry A Vol. 119, № 10. P. 1948-1956Abstract: Absorption and fluorescence spectra of the chromene 3 and chromene 13 dyes are studied experimentally and by density functional theory (DFT) including vibronic structure analysis. Vertical electronic absorption spectra are also calculated with the ab initio multiconfiguration method XMC-QDTP2. The vibronic progression for the S0 → S1 electronic transition is calculated within the Franck–Condon approximation including Dushinsky effect and promoting modes are analyzed. The laser-active solid-state media with high efficiency and long operation time are created implementing the studied dyes. The results of investigation indicate that the studied compounds can be used as effective laser dyes in the red range of visible light.
Библиогр.: 46 назв.
Absorption and fluorescence spectra of the chromene 3 and chromene 13 dyes are studied experimentally and by density functional theory (DFT) including vibronic structure analysis. Vertical electronic absorption spectra are also calculated with the ab initio multiconfiguration method XMC-QDTP2. The vibronic progression for the S0 → S1 electronic transition is calculated within the Franck–Condon approximation including Dushinsky effect and promoting modes are analyzed. The laser-active solid-state media with high efficiency and long operation time are created implementing the studied dyes. The results of investigation indicate that the studied compounds can be used as effective laser dyes in the red range of visible light.
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