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

Figure 10
Topological properties at BCPs from MEM (filled symbols) and prior (open symbols) densities depending on the bond length d(X—Y) or distance d(H⋯O). Covalent bonds C—O, C—N, C—C (blue squares) are distinguished from covalent C—H, covalent N—H and hydrogen bonds (red circles). (a) $[\rho({\rm BCP})]$ and (b) $[\nabla^{2}\rho({\rm BCP})]$ . Solid lines represent fits to MEM values with $[\rho({\rm BCP})]$ = 23.21 (95) exp[−1.79 (3) d(H⋯O)] for C—O, C—N and C—C bonds and $[\rho({\rm BCP})]$ = 18.45 (99) exp[−2.28 (5) d(H⋯O)] for C—H, N—H and hydrogen bonds. Dashed lines correspond to fits to prior values with $[\rho({\rm BCP})]$ = 23.47 (98) exp[−1.95 (3) d(H⋯O)] for C—O, C—N and C—C bonds and $[\rho({\rm BCP})]$ = 10.71 (35) exp[−2.00 (3) d(H⋯O)] for C—H, N—H and hydrogen bonds. Dotted lines represent the fits to values for hydrogen bonds from Fig. 6

(a). The dash–dotted line is the function determined by Espinosa, Souhassou, Lachekar & Lecomte (1999

) from multipole values for hydrogen bonds (Fig. 6

a). Dash–dot–dotted lines are functions from Dominiak et al. (2006

) with $[\rho^{\rm MP}({\rm BCP})]$ = exp[−1.74 (4) (d(X—Y) − 1.822 (10))] for C—O, C—N and C—C bonds, and with $[\rho^{\rm MP}({\rm BCP})]$ = exp[−2.61 (5) (d(X—Y) − 1.300 (4))] for covalent C—H, N—H and O—H bonds and hydrogen bonds.

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ISSN: 2052-5206

Volume 65| Part 5| August 2009| Pages 624-638

doi:10.1107/S0108768109026767

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