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 7
Curvatures at the BCPs of hydrogen bonds for MEM (filled circles) and prior (open circles) densities. (a) $[\lambda_{1}({\rm BCP})]$ , (b) $[\lambda_{2}({\rm BCP})]$ and (c) $[\lambda_{3}({\rm BCP})]$ as a function of the distance d(H⋯O). (d) $[\lambda_{1}({\rm BCP}) + \lambda_{2}({\rm BCP})]$ versus $[\lambda_{3}({\rm BCP})]$ . Solid lines represent fits to MEM values with $[\lambda_{1}({\rm BCP})]$ = −378.51 (117.17) exp[−2.85 (18) d(H⋯O)], $[\lambda_{2}({\rm BCP})]$ = −292.51 (144.41) exp[−2.90 (29) d(H⋯O)] and $[\lambda_{3}({\rm BCP})]$ = 233.39 (53.80) exp[−2.09 (13) d(H⋯O)]. Dashed lines represent fits to PRIOR values with $[\lambda_{1}({\rm BCP})]$ = −261.92 (15.83) exp[−2.87 (4) d(H⋯O)], $[\lambda_{2}({\rm BCP})]$ = −200.00 (13.58) exp[−2.76 (4) d(H⋯O)] and $[\lambda_{3}({\rm BCP})]$ = 176.54 (23.44) exp[−1.92 (7) d(H⋯O)]. The dotted line is the function determined by Espinosa, Souhassou, Lachekar & Lecomte (1999

) for multipole densities, with $[\lambda_{3}({\rm BCP})]$ = 410 (80) exp[−2.4 (1) d(H⋯O)]. The solid line in (d) is the function $[\lambda_{1}({\rm BCP}) + \lambda_{2}({\rm BCP})]$ = $[-\lambda_{3}({\rm BCP})]$ .

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ISSN: 2052-5206

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

doi:10.1107/S0108768109026767

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