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Dft study of molecular and electronic structure of ca(Ii) and zn(ii) complexes with porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine
Тип публикации: Journal Article
Дата публикации: 2020-04-22
scimago Q1
wos Q1
БС1
SJR: 1.273
CiteScore: 9.0
Impact factor: 4.9
ISSN: 16616596, 14220067
PubMed ID:
32331216
Catalysis
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Computer Science Applications
Spectroscopy
Molecular Biology
General Medicine
Краткое описание
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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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/ijms21082923
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
PB - 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 = {MDPI},
month = {apr},
url = {https://doi.org/10.3390/ijms21082923},
number = {8},
pages = {2923},
doi = {10.3390/ijms21082923}
}
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MLA
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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/ijms21082923.