Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, volume 117, pages 323-329
The computational and experimental investigations of photophysical and spectroscopic properties of BF2 dipyrromethene complexes.
Valiev R. R.
1
,
Sinelnikov A N
2
,
Aksenova Y V
2
,
Kuznetsova R T
2
,
Berezin M B
3
,
Semeikin A S
3
,
Cherepanov V N
2
3
ISCTU, prospekt F. Engelsa 7, Ivanovo 153000, Russian Federation
|
Publication type: Journal Article
Publication date: 2014-01-01
Quartile SCImago
Q2
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 13861425
Spectroscopy
Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Abstract
The electronic excited states of BF2 dipyrromethene (2BrDPM, DPMI, DPMII, PM567 and 4PhDPM) complexes were investigated using the extended multi-configuration quasi-degenerate at the second order of perturbation theory (XMCQDPT2) and the second-order approximate coupled-cluster (CC2) methods. The excitation energies calculated by CC2 are significantly overestimated by 0.42-0.59 eV because of the substantial contributions of double excitation levels to excited states (>10%). However, the calculated XMCQDPT2 excitation energies agree well with experimental ones within the accuracy 0.11-0.20eV. The very low lasing efficiency (7.8-8.4%) of 4PhDPM compound was explained by the T1→T4 and T1→T5 reabsorptions at XMCQDPT2 level of theory. The molecular photonics of pyrromethenes are studied using a combination of the first-principle and semi-empirical calculations. The main mechanism for the deactivation of the energy of the first singlet excited electronic state is the radiative electronic transition for DPMI, DPMII, PM567 and 4PhDPM compounds. Also, the main mechanism for the quenching of fluorescence in considered complexes (except DPMII compound) is the internal conversion. The processes of the internal conversion and intersystem crossing compete with each other in DPMII compound. The measured and calculated fluorescence quantum yields agree well for all considered molecules.
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Valiev R. R. et al. The computational and experimental investigations of photophysical and spectroscopic properties of BF2 dipyrromethene complexes. // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2014. Vol. 117. pp. 323-329.
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Valiev R. R., Sinelnikov A. N., Aksenova Y. V., Kuznetsova R. T., Berezin M. B., Semeikin A. S., Cherepanov V. N. The computational and experimental investigations of photophysical and spectroscopic properties of BF2 dipyrromethene complexes. // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2014. Vol. 117. pp. 323-329.
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TY - JOUR
DO - 10.1016/j.saa.2013.08.042
UR - https://doi.org/10.1016%2Fj.saa.2013.08.042
TI - The computational and experimental investigations of photophysical and spectroscopic properties of BF2 dipyrromethene complexes.
T2 - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
AU - Sinelnikov, A N
AU - Aksenova, Y V
AU - Kuznetsova, R T
AU - Berezin, M B
AU - Semeikin, A S
AU - Cherepanov, V N
AU - Valiev, R. R.
PY - 2014
DA - 2014/01/01 00:00:00
PB - Elsevier
SP - 323-329
VL - 117
SN - 1386-1425
ER -
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@article{2014_Valiev,
author = {A N Sinelnikov and Y V Aksenova and R T Kuznetsova and M B Berezin and A S Semeikin and V N Cherepanov and R. R. Valiev},
title = {The computational and experimental investigations of photophysical and spectroscopic properties of BF2 dipyrromethene complexes.},
journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},
year = {2014},
volume = {117},
publisher = {Elsevier},
month = {jan},
url = {https://doi.org/10.1016%2Fj.saa.2013.08.042},
pages = {323--329},
doi = {10.1016/j.saa.2013.08.042}
}
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