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

Denis V Chachkov; Oleg V Mikhailov

doi:10.3390/ma16062394

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

Materials (Basel). 2023 Mar 16;16(6):2394. doi: 10.3390/ma16062394.

Authors

Denis V Chachkov¹, Oleg V Mikhailov²

Affiliations

¹ 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.
² Department of Analytical Chemistry, Certification and Quality Management, Kazan National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia.

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 (O^2-) 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 ΔH⁰_f, entropy S⁰_f and Gibbs's energy ΔG⁰_f 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 (O^2-) ligands seems doubtful.

Keywords: DFT method; heteroligand manganese complex; oxo ligand; phthalocyanine; porphyrazine.

Grants and funding

This research received no external funding.