Electronic structure of Schiff-base peroxo{2,2′-[1,2-phenyl­enebis(nitrilo­methanylyl­idene)]bis­(6-meth­oxy­phenolato)}titanium(IV) monohydrate: a possible model structure of the reaction center for the theoretical study of hemoglobin

An extensive characterization of [Ti(C(22)H(18)N(2)O(6))]·H(2)O was performed by topological analysis according to Bader’s quantum theory of atoms in molecules (QTAIM) from the experimentally (multipole model) and theoretically (DFT) determined electron density. To the best of our knowledge, this st...

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Detalles Bibliográficos
Autores principales: Kožíšková, Júlia Adamko, Breza, Martin, Valko, Marián, Herich, Peter, Bučinský, Lukáš, Kožíšek, Jozef
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7924236/
https://www.ncbi.nlm.nih.gov/pubmed/33708405
http://dx.doi.org/10.1107/S205225252100004X

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7924236/
https://www.ncbi.nlm.nih.gov/pubmed/33708405
http://dx.doi.org/10.1107/S205225252100004X

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