DFT Method Used for Prediction of Molecular and Electronic Structures of Mn(VI) Macrocyclic Complexes with Porhyrazine/Phthalocyanine and Two Oxo Ligands

被引：2
作者：
Chachkov, Denis V. [1 ]
Mikhailov, Oleg V. [2 ]
机构：
[1] Russian Acad Sci, Branch Fed Sci Ctr Sci Res Inst Syst Anal RAS, Kazan Dept Joint Supercomp Ctr, Lobachevskii St 2-31, Kazan 420111, Russia
[2] Kazan Natl Res Technol Univ, Dept Analyt Chem Certificat & Qual Management, K Marx St 68, Kazan 420015, Russia
来源：
MATERIALS | 2023年 / 16卷 / 06期
关键词：
porphyrazine; phthalocyanine; oxo ligand; heteroligand manganese complex; DFT method; DENSITY-FUNCTIONAL THEORY; GAUSSIAN-BASIS SETS; ATOMS LI; EXCHANGE; PORPHYRAZINE; APPROXIMATION; ENERGY; STATE; IRON;
D O I：
10.3390/ma16062394
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
By using the data of the DFT quantum chemical calculation in the OPBE/TZVP and B3PW91/TZVP levels, the possibility of the existence of a manganese(VI) heteroligand complex containing porphyrazine or its tetra[benzo] derivative (phthalocyanine) and two oxygen (O2-) ligands, which is still unknown for this element, is shown. The parameters of the molecular structure, multiplicity of the ground state, NBO analysis data and standard thermodynamic parameters (enthalpy Delta H-f(0), entropy S-f(0) and Gibbs's energy Delta G(f)(0) of formation) of each of these metal macrocyclic compounds are presented. Additionally, it is noted that, based on the totality of structural data obtained by the above versions of the DFT method, the existence of a similar complex of manganese with di[benzo] derivative of porhyrazine and two oxygen (O2-) ligands seems doubtful.
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页数：12
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