Figure 3: Electron density distribution maps of I.
From: Naked d-orbital in a centrochiral Ni(II) complex as a catalyst for asymmetric [3+2] cycloaddition
(a) 3D isosurface static deformation density of I; surfaces drawn at +0.2 e Å−3 in green and at −0.2 e Å−3 in orange, (b) static model map on the O(3)–Ni–O(4) plane; contours drawn at 0.05 e Å−3 interval in blue (positive), red (negative) and black (zero) lines, Laplacian distribution of total EDD (c) on the O(1)–Ni–O(2) plane, (d) on the O(3)–Ni–O(4) plane; the blue and red lines denote negative and positive Laplacian contours, respectively. The contours are drawn at ±2 × 10n, ±4 × 10n, ±8 × 10n (where n=0, 1, 2) e Å−5. Bond path (BP) and bond critical points (BCPs) are depicted as orange lines and black dots, respectively, in c,d.
