Open Access
International Journal of Molecular Sciences, volume 21, issue 8, pages 2923
Dft study of molecular and electronic structure of ca(Ii) and zn(ii) complexes with porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine
Publication type: Journal Article
Publication date: 2020-04-22
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.6
ISSN: 16616596, 14220067
PubMed ID:
32331216
Catalysis
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Computer Science Applications
Spectroscopy
Molecular Biology
General Medicine
Abstract
Electronic and geometric structures of Ca(II) and Zn(II) complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The perimeter of the coordination cavity was found to be practically independent on the nature of a metal and a ligand. According to the results of the natural bond orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM) calculations, Ca–N bonds possess larger ionic contributions as compared to Zn–N. The model electronic absorption spectra obtained with the use of time-dependent density functional theory (TDDFT) calculations indicate a strong bathochromic shift (~70 nm) of the Q-band with a change of Pz ligand by TTDPz for both Ca and Zn complexes. Additionally, CaTTDPz was synthesized and its electronic absorption spectrum was recorded in pyridine and acetone.
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Molecules
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3 publications, 23.08%
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1 publication, 7.69%
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1 publication, 7.69%
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Citations by publishers
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Multidisciplinary Digital Publishing Institute (MDPI)
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6 publications, 46.15%
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Elsevier
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2 publications, 15.38%
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2 publications, 15.38%
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Frontiers Media S.A.
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Frontiers Media S.A.
1 publication, 7.69%
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Springer Nature
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Springer Nature
1 publication, 7.69%
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Otlyotov A. A. et al. Dft study of molecular and electronic structure of ca(Ii) and zn(ii) complexes with porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine // International Journal of Molecular Sciences. 2020. Vol. 21. No. 8. p. 2923.
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Otlyotov A. A., Ryzhov I. V., Kuzmin I. A., Zhabanov Y. A., Mikhailov M. S., Stuzhin P. A. Dft study of molecular and electronic structure of ca(Ii) and zn(ii) complexes with porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine // International Journal of Molecular Sciences. 2020. Vol. 21. No. 8. p. 2923.
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TY - JOUR
DO - 10.3390/ijms21082923
UR - https://doi.org/10.3390%2Fijms21082923
TI - Dft study of molecular and electronic structure of ca(Ii) and zn(ii) complexes with porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine
T2 - International Journal of Molecular Sciences
AU - Otlyotov, Arseniy A
AU - Ryzhov, Igor V.
AU - Kuzmin, Ilya A
AU - Zhabanov, Yuriy A.
AU - Mikhailov, Maxim S
AU - Stuzhin, Pavel A.
PY - 2020
DA - 2020/04/22 00:00:00
PB - Multidisciplinary Digital Publishing Institute (MDPI)
SP - 2923
IS - 8
VL - 21
PMID - 32331216
SN - 1661-6596
SN - 1422-0067
ER -
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@article{2020_Otlyotov,
author = {Arseniy A Otlyotov and Igor V. Ryzhov and Ilya A Kuzmin and Yuriy A. Zhabanov and Maxim S Mikhailov and Pavel A. Stuzhin},
title = {Dft study of molecular and electronic structure of ca(Ii) and zn(ii) complexes with porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine},
journal = {International Journal of Molecular Sciences},
year = {2020},
volume = {21},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
month = {apr},
url = {https://doi.org/10.3390%2Fijms21082923},
number = {8},
pages = {2923},
doi = {10.3390/ijms21082923}
}
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Otlyotov, Arseniy A., et al. “Dft study of molecular and electronic structure of ca(Ii) and zn(ii) complexes with porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine.” International Journal of Molecular Sciences, vol. 21, no. 8, Apr. 2020, p. 2923. https://doi.org/10.3390%2Fijms21082923.