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 3
(a) Static electron deformation density in the plane defined by the atoms Ti(1)—O(1)—O(2). Contour spacing 0.1 e Å⁻³, with positive contours drawn with a solid blue line and negative contours with a dashed red line; (b) gradient field trajectory plot of electrostatic potential in the plane Ti—O(1)—O(2); (c) experimental electrostatic potential on the 3D-isosurface of the experimental electron density (0.3 e Å⁻³); (d) three-dimensional plot (Hübschle & Dittrich, 2011