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 9
Ratio of potential and kinetic energy densities $[|V({\rm BCP})|/G({\rm BCP})]$ at BCPs of hydrogen bonds of MEM (filled circles) and prior (open circles) densities depending on the distance d(H⋯O). The solid line represents the fit to the MEM values with $[|V({\rm BCP})|/G({\rm BCP})]$ = 7.95 (5.07) exp[−0.94 (34) d(H⋯O)]. The dashed line represents the fit to the prior values with $[|V({\rm BCP})|/G({\rm BCP})]$ = 4.17 (30) exp[−0.69 (4) d(H⋯O)]. d₁ = 2.21 Å and d₂ = 1.47 Å.

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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