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Figure 8
Superpositions of the (a) experimental or (b) semi-theoretical inner-crystal gradient fields of the ED ∇ρ(r) (black), the electrostatic potential ∇φes(r) (blue) and the kinetic potential ∇φk(r) (orange) for the uracil core of 1,3-bis­(2-hy­droxy­ethyl)-6-methyl­pyrimidine-2,4(1H,3H)-dione. The compared maps are calculated based on (a) the experimental multipole model (EMM) or (b) the aspherical pseudo-atom model with parameters taken from the database (TAAM). (Pseudo)atomic boundaries are highlighted with thicker lines of the corresponding color. Saddle CPs (3, −1) in ρ(r), φes(r) and φk(r) are indicated by magenta and violet rhombuses and green squares, respectively; the maximum CPs (3, −3) are shown as element-type-colored circles. Gradient paths connecting these CPs are colored red, violet and green, respectively. An out-of-plane distance is set to 0.3 Å. The distance between axis tick marks is 1 Å. The trajectory maps are plotted on the same atomic plane of N1, N3 and C6.

IUCrJ
Volume 10| Part 5| September 2023| Pages 584-602
ISSN: 2052-2525
https://doi.org/10.1107/S2052252523007108