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 | |
| Publication status | Published - 12 Mar 2015 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
Cite this
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
}
TY - JOUR
T1 - Computational and Experimental Investigation of the Optical Properties of the Chromene Dyes
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
Y1 - 2015/3/12
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84938876664&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84938876664&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.5b00394
DO - 10.1021/acs.jpca.5b00394
M3 - Article
VL - 119
SP - 1948
EP - 1956
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 10
ER -