About of Possibility of Existence of Zn(IV) Oxidation State in Heteroligand Complexes with Porphyrazine, trans-Di[benzo]porphyrazine, Phthalocyanine, and Oxo Ligands: Quantum-Chemical Review

ABSTRACT

Based on the quantum-chemical calculation using the Density Functional Theory (DFT) method, the existence possibility of zinc heteroligand complexes with porphyrazine and its analogs – trans-di[benzo]porphyrazine or phthalocyanine and oxo ligands with an oxidation state of IV which is unknown for this element, was shown. The data on the structural parameters and multiplicity of the ground state of these complexes were presented.

Graphical Abstract

Comments on Inorganic Chemistry Volume ……., Issue ……., Pages ………. (2020). About of Possibility of Existence of Zn(IV) Oxidation State in Heteroligand Complexes with Porphyrazine, trans-Di[benzo]porphyrazine, Phthalocyanine and Oxo Ligands: Quantum-Chemical Review. Oleg V. Mikhailov, Denis V. Chachkov

Keywords:

• Zinc(IV)
• porphyrazine
• phthalocyanine
• oxo anion
• DFT method

Acknowledgments

All quantum-chemical calculations were performed using supercomputers at the 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”. Contribution of Chachkov D.V. was funded by the state assignment to the Federal Scientific Center “Scientific Research Institute for System Analysis of the RAS” for scientific research.

Conflict of interest

The authors declare that they have no conflict of interest, financial or otherwise.

Supplementary material

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