Computational and Experimental Investigation of the Optical Properties of the Chromene Dyes

Boris F. Minaev, Rashid R. Valiev, Elena N. Nikonova, Ruslan M. Gadirov, Tatyana A. Solodova, Tatyana N. Kopylova, Eugene N. Tel'minov

Research School of Chemistry & Applied Biomedical Sciences

Research output: Contribution to journal › Article › peer-review

16 Citations (Scopus)

Abstract

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 S<inf>0</inf> S<inf>1</inf> 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.

Original language	English
Pages (from-to)	1948-1956
Number of pages	9
Journal	Journal of Physical Chemistry A
Volume	119
Issue number	10
DOIs	https://doi.org/10.1021/acs.jpca.5b00394
Publication status	Published - 12 Mar 2015

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/acs.jpca.5b00394

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Computational and Experimental Investigation of the Optical Properties of the Chromene Dyes. / Minaev, Boris F.; Valiev, Rashid R.; Nikonova, Elena N.; Gadirov, Ruslan M.; Solodova, Tatyana A.; Kopylova, Tatyana N.; Tel'minov, Eugene N.

In: Journal of Physical Chemistry A, Vol. 119, No. 10, 12.03.2015, p. 1948-1956.

Research output: Contribution to journal › Article › peer-review

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abstract = "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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AU - Minaev, Boris F.

AU - Valiev, Rashid R.

AU - Nikonova, Elena N.

AU - Gadirov, Ruslan M.

AU - Solodova, Tatyana A.

AU - Kopylova, Tatyana N.

AU - Tel'minov, Eugene N.

PY - 2015/3/12

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