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Molecular Structure of M(N13) Compounds with 12-Membered Nitrogen-Containing Cycle and Axial Nitrogen Atom (M = Mn, Fe): Quantum-Chemical Design by DFT Method
Publication type: Journal Article
Publication date: 2023-03-15
Atomic and Molecular Physics, and Optics
Statistical and Nonlinear Physics
Physics and Astronomy (miscellaneous)
Astronomy and Astrophysics
Abstract
Based on the results of a quantum chemical calculation using the DFT method in the B3PW91/TZVP, OPBE/TZVP, M06/TZVP, and M062/Def2TZVP levels, the possibility of the existence of M(N13) chemical compounds (M = Mn, Fe) that are unknown for these elements has been predicted. Data on the structural parameters, the multiplicity of the ground state, APT and NBO analysis, and standard thermodynamic parameters of formation (standard enthalpy ΔfH0, entropy S0, and Gibbs’s energy ΔfG0) for these compounds are presented.
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Mikhailov O., Chachkov D. Molecular Structure of M(N13) Compounds with 12-Membered Nitrogen-Containing Cycle and Axial Nitrogen Atom (M = Mn, Fe): Quantum-Chemical Design by DFT Method // Quantum Reports. 2023. Vol. 5. No. 1. pp. 282-293.
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Mikhailov O., Chachkov D. Molecular Structure of M(N13) Compounds with 12-Membered Nitrogen-Containing Cycle and Axial Nitrogen Atom (M = Mn, Fe): Quantum-Chemical Design by DFT Method // Quantum Reports. 2023. Vol. 5. No. 1. pp. 282-293.
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TY - JOUR
DO - 10.3390/quantum5010019
UR - https://doi.org/10.3390/quantum5010019
TI - Molecular Structure of M(N13) Compounds with 12-Membered Nitrogen-Containing Cycle and Axial Nitrogen Atom (M = Mn, Fe): Quantum-Chemical Design by DFT Method
T2 - Quantum Reports
AU - Mikhailov, Oleg
AU - Chachkov, D.V.
PY - 2023
DA - 2023/03/15
PB - MDPI
SP - 282-293
IS - 1
VL - 5
SN - 2624-960X
ER -
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BibTex (up to 50 authors)
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@article{2023_Mikhailov,
author = {Oleg Mikhailov and D.V. Chachkov},
title = {Molecular Structure of M(N13) Compounds with 12-Membered Nitrogen-Containing Cycle and Axial Nitrogen Atom (M = Mn, Fe): Quantum-Chemical Design by DFT Method},
journal = {Quantum Reports},
year = {2023},
volume = {5},
publisher = {MDPI},
month = {mar},
url = {https://doi.org/10.3390/quantum5010019},
number = {1},
pages = {282--293},
doi = {10.3390/quantum5010019}
}
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MLA
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Mikhailov, Oleg, and D.V. Chachkov. “Molecular Structure of M(N13) Compounds with 12-Membered Nitrogen-Containing Cycle and Axial Nitrogen Atom (M = Mn, Fe): Quantum-Chemical Design by DFT Method.” Quantum Reports, vol. 5, no. 1, Mar. 2023, pp. 282-293. https://doi.org/10.3390/quantum5010019.
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