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Figure 10
Overlay of theoretical trajectory maps of the gradients of the ED ∇ρ(r) (black), the electrostatic potential ∇φes(r) (blue) and the kinetic potential ∇φk(r) (orange) of the optimized hydrogen-bonded, π-stacked dimer of 1,3-bis­(2-hy­droxy­ethyl)-6-methyl­pyrimidine-2,4(1H,3H)-dione, representing the uracil fragment. Zero-flux surfaces are highlighted with thicker lines of the corresponding color. The fields are shown as trajectories and superimposed in the planes of N1, N3 and C6. Saddle CPs (3, −1) in ρ(r), φes(r) and φk(r) are indicated by magenta and violet rhombuses and green squares. Gradient lines emerging from these CPs and ending at the nuclei are colored red, violet and green, respectively. An out-of-plane distance is set to 1 a.u. The distance between axis tick marks is 1 Å.

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