CuIV OXIDATION STATE STABILIZATION IN THE MACROCYCLIC COMPOUND WITH PHTHALOCYANINE AND TWO FLUORO LIGANDS: DFT QUANTUM-CHEMICAL RESEARCH
Denis V. Chachkov, Oleg V. Mikhailov.
Abstract
Based on the results of a quantum chemical calculation using two variants of the DFT method, and namely DFT OPBE/TZVP and DFT B3PW91/TZVP, the possibility of the existence of a copper heteroligand complex with phthalocyanine, two F– ions and an oxidation state of copper (+4) which is non-traditional for this 3d element, have been shown. The data on the key structural parameters and also, on multiplicity of the ground state of such a complex have also been presented.
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