 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 8]](pi5001fig8mag.jpg)
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Figure 8
Energetic properties of hydrogen bonds of MEM (filled circles) and prior (open circles) densities depending on the distance d(H⋯O). (a) Kinetic energy density G(BCP), (b) potential energy density V(BCP) and (c) total energy density H(BCP). Solid lines represent fits to the MEM values with G(BCP) = 4.331 (1.879) × 103 exp[−2.29 (25) d(H⋯O)], V(BCP) = −2.572 (627) × 104 exp[−3.09 (14) d(H⋯O)] and H(BCP) = −1.419 (1.040) × 105 exp[−4.76 (46) d(H⋯O)]. Dashed lines correspond to fits to prior values with G(BCP) = 4.335 (590) × 103 exp[−2.14 (8) d(H⋯O)], V(BCP) = −2.113 (178) × 104 exp[−2.91 (5) d(H⋯O)] and H(BCP) = −2.721 (782) × 105 exp[−5.33 (18) d(H⋯O)]. Dotted lines are functions determined by Espinosa et al. (1998  ) for multipole densities, with G(BCP) = 12 (2) × 103 exp[−2.73 (9) d(H⋯O)] and V(BCP) = −50 (1.1) × 103 exp[−3.6 d(H⋯O)]. |
![[Figure 8]](pi5001fig8.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
