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

Kožíšková, J.A.; Breza, M.; Valko, M.; Herich, P.; Bučinský, L.; Kožíšek, J.

doi:10.1107/S205225252100004X

Figure 4
(a) σ O(1)—O(2)-like DAFH eigenvector (1.95); (b) p_y O(1)-like DAFH eigenvector (1.82); (c) p_z O(1)-like DAFH eigenvector (1.64) (DAFH eigenvalues are shown in parentheses).

IUCrJ

Volume 8| Part 2| March 2021| Pages 295-304

ISSN: 2052-2525

https://doi.org/10.1107/S205225252100004X

CHEMISTRY | CRYSTENG

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