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

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15 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 languageEnglish
Pages (from-to)1948-1956
Number of pages9
JournalJournal of Physical Chemistry A
Volume119
Issue number10
DOIs
Publication statusPublished - 12 Mar 2015

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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    Minaev, B. F., Valiev, R. R., Nikonova, E. N., Gadirov, R. M., Solodova, T. A., Kopylova, T. N., & Tel'minov, E. N. (2015). Computational and Experimental Investigation of the Optical Properties of the Chromene Dyes. Journal of Physical Chemistry A, 119(10), 1948-1956. https://doi.org/10.1021/acs.jpca.5b00394