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

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 f...

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Detalles Bibliográficos
Autores principales:	Chachkov, Denis V., Mikhailov, Oleg V.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10059719/ https://www.ncbi.nlm.nih.gov/pubmed/36984275 http://dx.doi.org/10.3390/ma16062394

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