具有12元含氮循环和轴向氮原子(M = Mn, Fe)的M(N13)化合物的分子结构:DFT方法的量子化学设计

Q2 Physics and Astronomy

Quantum Reports Pub Date : 2023-03-15 DOI:10.3390/quantum5010019

O. Mikhailov, D. Chachkov

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引用次数: 1

摘要

基于DFT方法在B3PW91/TZVP、OPBE/TZVP、M06/TZVP和M062/Def2TZVP能级上的量子化学计算结果，预测了这些元素未知的M(N13)化合物(M = Mn, Fe)存在的可能性。给出了这些化合物的结构参数、基态的多重性、APT和NBO分析以及形成的标准热力学参数(标准焓ΔfH0、熵S0和吉布斯能ΔfG0)。

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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

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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来源期刊

Quantum Reports Physics and Astronomy-Physics and Astronomy (miscellaneous)

CiteScore

3.30

自引率

0.00%

发文量

审稿时长

10 weeks