Open Access
International Journal of Molecular Sciences, volume 23, issue 12, pages 6560
Twelve-Nitrogen-Atom Cyclic Structure Stabilized by 3d-Element Atoms: Quantum Chemical Modeling
Publication type: Journal Article
Publication date: 2022-06-12
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.6
ISSN: 16616596, 14220067
Catalysis
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Computer Science Applications
Spectroscopy
Molecular Biology
General Medicine
Abstract
Using various versions of density functional theory (DFT), DFT M06/TZVP, DFT B3PW91/TZVP, DFT OPBE/TZVP, and, partially, the MP2 method, the possibility of the existence of 3d-element (M) compounds with nitrogen having unusual M: nitrogen ratio 1:12, unknown for these elements at the present, was shown. Structural parameter data were presented. It was shown that all MN4 groupings have tetragonal-pyramidal structure. It was noted that the bond lengths formed by nitrogen atoms and an M atom were equal to each other only in the case of M = Ti, V, Cr and Co, whereas for other Ms, they were slightly different; moreover, the bond angles formed by nitrogen atoms and an M atom were equal to 90.0°, or practically did not differ from this value. Thermodynamic parameters, NBO analysis data and HOMO/LUMO images for this compound were also presented. Good agreement between the calculated data obtained using the above three quantum chemical methods was also noted.
Top-30
Citations by journals
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1
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Quantum Reports
1 publication, 33.33%
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International Journal of Molecular Sciences
1 publication, 33.33%
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Russian Chemical Reviews
1 publication, 33.33%
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1
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Citations by publishers
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1
2
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Multidisciplinary Digital Publishing Institute (MDPI)
2 publications, 66.67%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 33.33%
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2
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- We do not take into account publications 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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Mikhailov O., Chachkov D. Twelve-Nitrogen-Atom Cyclic Structure Stabilized by 3d-Element Atoms: Quantum Chemical Modeling // International Journal of Molecular Sciences. 2022. Vol. 23. No. 12. p. 6560.
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Mikhailov O., Chachkov D. Twelve-Nitrogen-Atom Cyclic Structure Stabilized by 3d-Element Atoms: Quantum Chemical Modeling // International Journal of Molecular Sciences. 2022. Vol. 23. No. 12. p. 6560.
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TY - JOUR
DO - 10.3390/ijms23126560
UR - https://doi.org/10.3390/ijms23126560
TI - Twelve-Nitrogen-Atom Cyclic Structure Stabilized by 3d-Element Atoms: Quantum Chemical Modeling
T2 - International Journal of Molecular Sciences
AU - Mikhailov, Oleg
AU - Chachkov, D.V.
PY - 2022
DA - 2022/06/12 00:00:00
PB - Multidisciplinary Digital Publishing Institute (MDPI)
SP - 6560
IS - 12
VL - 23
SN - 1661-6596
SN - 1422-0067
ER -
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@article{2022_Mikhailov,
author = {Oleg Mikhailov and D.V. Chachkov},
title = {Twelve-Nitrogen-Atom Cyclic Structure Stabilized by 3d-Element Atoms: Quantum Chemical Modeling},
journal = {International Journal of Molecular Sciences},
year = {2022},
volume = {23},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
month = {jun},
url = {https://doi.org/10.3390/ijms23126560},
number = {12},
pages = {6560},
doi = {10.3390/ijms23126560}
}
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Mikhailov, Oleg, and D.V. Chachkov. “Twelve-Nitrogen-Atom Cyclic Structure Stabilized by 3d-Element Atoms: Quantum Chemical Modeling.” International Journal of Molecular Sciences, vol. 23, no. 12, Jun. 2022, p. 6560. https://doi.org/10.3390/ijms23126560.