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Keywords = heteroligand manganese complex

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12 pages, 2194 KiB  
Article
DFT Method Used for Prediction of Molecular and Electronic Structures of Mn(VI) Macrocyclic Complexes with Porhyrazine/Phthalocyanine and Two Oxo Ligands
by Denis V. Chachkov and Oleg V. Mikhailov
Materials 2023, 16(6), 2394; https://doi.org/10.3390/ma16062394 - 16 Mar 2023
Cited by 2 | Viewed by 1991
Abstract
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 [...] Read more.
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 ΔH0f, entropy S0f and Gibbs’s energy ΔG0f 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. Full article
(This article belongs to the Special Issue Density Functional Theory Application on Chemical Calculation)
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