NOVEL OXIDATION DEGREE – Zn+3 IN THE MACROCYCLIC COMPOUND WITH TRANS-DI[BENZO]PORPHYRAZINE AND FLUORIDE LIGAND: QUANTUM-CHEMICAL CONSIDERATION
О. В. МихайловKazan National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia [Д. В. Чачков] 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", Lobachevski Street 2/31, 420111 Kazan, Russia
2020en
ABI
Annotatsiya
Based on the results of a quantum chemical calculation using two variants of the DFT method, the possibility of the existence of a zinc heteroligand complex with trans-dibenzoporphyrazine and fluoride ion where oxidation degree of zinc is +3 that is unusual for the given chemical element, have been shown. The data on the key structural parameters and multiplicity of the ground state of this complex have been presented, too.
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