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

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 v...

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Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (10), p.1948-1956
Main Authors: Minaev, Boris F, Valiev, Rashid R, Nikonova, Elena N, Gadirov, Ruslan M, Solodova, Tatyana A, Kopylova, Tatyana N, Tel’minov, Eugene N
Format: Article
Language:English
Subjects:
Absorption spectra
Computational efficiency
Computing time
Dyes
Electronics
Fluorescence
Lasers
Mathematical analysis
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.5b00394