Topological properties of hydrogen bonds and covalent bonds from charge densities obtained by the maximum entropy method (MEM)

Netzel, J.; van Smaalen, S.

doi:10.1107/S0108768109026767

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 2
Sections of deformation densities containing the atoms N—H3—O2 and showing the hydrogen bond N—H3⋯O2 of L-alanine. (a) Section of area 5×5 Å² through the dynamic deformation density of the MEM [see (4)

]. $[\Delta\rho_{\rm min/max}]$ = −0.13/0.42 e Å^-3. The cross indicates the BCP of the hydrogen bond with d(H⋯O) = 1.76 Å, $[\rho({\rm BCP})]$ = 0.326 e Å^-3 and $[\nabla^{2}\rho({\rm BCP})]$ = −1.46 e Å^-5. (b) Section of 4×4 Å² through the experimental dynamic deformation density (reprinted with permission from Destro et al., 1988