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 6
Topological properties of hydrogen bonds from MEM (filled circles) and prior (open circles) densities depending on the distance d(H⋯O). (a) $[\rho^{\rm MEM}({\rm BCP})]$ and (b) $[\nabla^{2}\rho^{\rm MEM}({\rm BCP})]$ . The solid line represents the fit to the MEM values given by $[\rho({\rm BCP})]$ = 16.14 (3.76) exp[−2.22 (13) d(H⋯O)]. Dashed lines are fits to PRIOR values, with $[\rho({\rm BCP})]$ = 12.27 (68) exp[−2.05 (3) d(H⋯O)] and $[\nabla^{2}\rho({\rm BCP})]$ = 17.77 (4.35) exp[−1.07 (13) d(H⋯O)]. Dotted lines are functions derived by Espinosa, Souhassou, Lachekar & Lecomte (1999

) from fits to topological properties of multipole densities, with $[\rho({\rm BCP})]$ = 8 (4) exp[−2.1 (3) d(H⋯O)] and $[\nabla^{2}\rho({\rm BCP})]$ = 330 (180) exp[−2.6 (3) d(H⋯O)].

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

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

doi:10.1107/S0108768109026767

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