Electron deformation density plots

Figure 1. Electron defomiation density plots of TiCU in Cl-Ti-Cl plane a) deformation density without d-functions b) deformation density with d-fiinctions. Contours are geometric beginning at 0.001 e au and incremented by doubling the previous contour value.

The electron density distribution in the three-carbon plane of cyclopropane is shown in Figure 1(a). The total densities rarely are very informative because the high local concentrations near the nuclei dominate the distribution. However, we may subtract the density which would be appropriate for spherically averaged carbon atoms placed at the coordinates of the cyclopropane carbons. This will show how the electron density distribution has been affected by bond formation (Figure 1(b)). It has been called a deformation density plot . 

Figure 10 (a) Molecular structure of 118 shown with displacement ellipsoids of 50% probability (b) deformation density plot (positive contours as solid lines, negative contours dashed lines contour interval 0.05 eA (c) total electron density (exponential contours) with Co-C, Fe-C, and C-0 bond paths shown (d) Laplacian of the electron density, V, (exponential contours negative contours as solid lines, positive contours as dashed lines). Reproduced from Macchi, P. Garlaschelli, L. Sironi, A. J. Am. Chem. Soc. 2002, 124, 14173-14184 with permission of the American Chemical Society. 

Figure 1,8 Electron density plots along (110) plane of BeO (A) effective total electron density (pseudoatom approximation) (B) total electron density of lAM (C) deformation density (pseudoatom-IAM). From Downs (1992). Reprinted with permission of Springer-Verlag, New York.

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