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STABILIZATION OF DIOXOCHROMIUM(VI) IN THE COMPLEX WITH TETRA[BENZO]PORPHYRAZINE AND TWO OXO LIGANDS: DFT QUANTUM-CHEMICAL CONSIDERATION

STABILIZATION OF DIOXOCHROMIUM(VI) IN THE COMPLEX WITH TETRA[BENZO]PORPHYRAZINE AND TWO OXO LIGANDS: DFT QUANTUM-CHEMICAL CONSIDERATION

Author: Oleg V. Mikhailov, Denis V. Chachkov
Abstract

Based on the results of a quantum chemical consideration in the framework of DFT OPBE/TZVP and B3PW91/TZVP methods, the possibility of the self-existence of a chromium heteroligand complex with (NNNN)-donor macrocyclic ligand – tetra[benzo]porphyrazine and two oxo ligands where chromium oxidation degree is (+6), have been shown. The data on the key structural parameters and also, on multiplicity of the ground state of the given macrocyclic metal complex have also been presented.

Keywords: Cr 6, oxo ligand, tetra[benzo]porphyrazine, DFT method.

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