Computational and Theoretical Chemistry, volume 1054, pages 88-92

Theoretical studies on the electronic structure and spectroscopic properties of zinc(II)bis(dipyrrinate)s

Publication typeJournal Article
Publication date2015-02-01
Quartile SCImago
Q3
Quartile WOS
Q3
Impact factor2.8
ISSN2210271X
Biochemistry
Physical and Theoretical Chemistry
Condensed Matter Physics
Abstract
Geometric characteristics using density functional theory (three-parameter hybrid functional B3LYP) and the basis set 6–31G(d,p) were obtained, NBO analysis (CAM-B3LYP/6-31G) was performed, energy values of the electronic transitions from the general to the nearest electronic states, oscillator strength values and corresponding wavelength values (TD-DFT/B3LYP/cc-pVTZ) were calculated for the homoleptic binuclear zinc(II) helicates with decamethylsubstituted 2,2′-, 2,3′- or 3,3′-bis(dipyrrin) ligands ([Zn2L2]). The effect of changes in the geometry of the electronically excited state of the luminophores on their kinetic and thermal stability was considered. The interpretation of dependence between spectral-luminescent properties of complexes and HOMO and LUMO energy gap’s width was done. It was shown that regularities obtained from the results of quantum chemical calculations of [Zn2L2] helicates molecular structures reliably reflects experimentally founded trends of changing the quantum yield depending on the structure of chelating ligands. Thus, based on the results of a comprehensive theoretical study can be validly assessed the fluorescent ability of new structurally modified [Zn2L2] helicates and prospectivity of their use as a fluorescent dyes for optical devices.

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Guseva G. B., Ksenofontov A. A., Antinа E. V. Theoretical studies on the electronic structure and spectroscopic properties of zinc(II)bis(dipyrrinate)s // Computational and Theoretical Chemistry. 2015. Vol. 1054. pp. 88-92.
GOST all authors (up to 50) Copy
Guseva G. B., Ksenofontov A. A., Antinа E. V. Theoretical studies on the electronic structure and spectroscopic properties of zinc(II)bis(dipyrrinate)s // Computational and Theoretical Chemistry. 2015. Vol. 1054. pp. 88-92.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1016/j.comptc.2014.12.018
UR - https://doi.org/10.1016%2Fj.comptc.2014.12.018
TI - Theoretical studies on the electronic structure and spectroscopic properties of zinc(II)bis(dipyrrinate)s
T2 - Computational and Theoretical Chemistry
AU - Antinа, E V
AU - Guseva, Galina B
AU - Ksenofontov, Alexander A
PY - 2015
DA - 2015/02/01 00:00:00
PB - Elsevier
SP - 88-92
VL - 1054
SN - 2210-271X
ER -
BibTex
Cite this
BibTex Copy
@article{2015_Guseva
author = {E V Antinа and Galina B Guseva and Alexander A Ksenofontov},
title = {Theoretical studies on the electronic structure and spectroscopic properties of zinc(II)bis(dipyrrinate)s},
journal = {Computational and Theoretical Chemistry},
year = {2015},
volume = {1054},
publisher = {Elsevier},
month = {feb},
url = {https://doi.org/10.1016%2Fj.comptc.2014.12.018},
pages = {88--92},
doi = {10.1016/j.comptc.2014.12.018}
}
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