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-Reference-Cited by-同舟云学术

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

Published:2023-03-15 Issue:1 Volume:5 Page:282-293
ISSN:2624-960X
Container-title:Quantum Reports
language:en
Short-container-title:Quantum Reports

Author:

Mikhailov Oleg V.¹^ORCID,Chachkov Denis V.²^ORCID

Affiliation:

1. Department of Analytical Chemistry, Certification and Quality Management, Kazan National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia

2. Kazan Department of Joint Supercomputer Center of Russian Academy of Sciences—Branch of Federal Scientific Center “Scientific Research Institute for System Analysis of the RAS”, Lobachevskii Street 2/31, 420111 Kazan, Russia

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.

Publisher

MDPI AG

Subject

Physics and Astronomy (miscellaneous),Astronomy and Astrophysics,Atomic and Molecular Physics, and Optics,Statistical and Nonlinear Physics

Link

https://www.mdpi.com/2624-960X/5/1/19/pdf

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