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

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(C22H18N2O6)]·H2O 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 study i...

Full description

Bibliographic Details
Main Authors: Júlia Adamko Kožíšková, Martin Breza, Marián Valko, Peter Herich, Lukáš Bučinský, Jozef Kožíšek
Format: Article
Language:English
Published: International Union of Crystallography 2021-03-01
Series:IUCrJ
Subjects:
peroxo bond activation
homolytic and heterolytic o—o bond weakening
electronic structure
charge density
quantum crystallography
dafh
hemoglobin
crystal engineering
charge spin and momentum densities
molecular crystals
structure prediction
Online Access:http://scripts.iucr.org/cgi-bin/paper?S205225252100004X

Internet

http://scripts.iucr.org/cgi-bin/paper?S205225252100004X

Similar Items