Open Access
DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine
Publication type: Journal Article
Publication date: 2020-12-29
PubMed ID:
33383750
Organic Chemistry
Drug Discovery
Physical and Theoretical Chemistry
Pharmaceutical Science
Molecular Medicine
Analytical Chemistry
Chemistry (miscellaneous)
Abstract
Electronic and geometric structures of Y, La and Lu complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The nature of the bonds between metal atoms and nitrogen atoms has been described using the analysis of the electron density distribution in the frame of Bader’s quantum theory of atoms in molecule (QTAIM). Simulation and interpretation of electronic spectra were performed with use of time-dependent density functional theory (TDDFT) calculations. Description of calculated IR spectra was carried out based on the analysis of the distribution of the potential energy of normal vibrations by natural vibrational coordinates.
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11
Total citations:
11
Citations from 2024:
2
(18.18%)
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GOST
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Zhabanov Y. A. et al. DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine // Molecules. 2020. Vol. 26. No. 1. p. 113.
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Zhabanov Y. A., Ryzhov I. V., Kuzmin I. A., Eroshin A. V., Stuzhin P. A. DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine // Molecules. 2020. Vol. 26. No. 1. p. 113.
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RIS
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TY - JOUR
DO - 10.3390/molecules26010113
UR - https://doi.org/10.3390/molecules26010113
TI - DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine
T2 - Molecules
AU - Zhabanov, Yuriy A.
AU - Ryzhov, Igor V.
AU - Kuzmin, Ilya A
AU - Eroshin, Alexey V
AU - Stuzhin, Pavel A.
PY - 2020
DA - 2020/12/29
PB - MDPI
SP - 113
IS - 1
VL - 26
PMID - 33383750
SN - 1420-3049
ER -
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BibTex (up to 50 authors)
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@article{2020_Zhabanov,
author = {Yuriy A. Zhabanov and Igor V. Ryzhov and Ilya A Kuzmin and Alexey V Eroshin and Pavel A. Stuzhin},
title = {DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine},
journal = {Molecules},
year = {2020},
volume = {26},
publisher = {MDPI},
month = {dec},
url = {https://doi.org/10.3390/molecules26010113},
number = {1},
pages = {113},
doi = {10.3390/molecules26010113}
}
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MLA
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Zhabanov, Yuriy A., et al. “DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine.” Molecules, vol. 26, no. 1, Dec. 2020, p. 113. https://doi.org/10.3390/molecules26010113.
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