Applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. Chemical bonding and binding features in the crystal and dimer of 1,3-bis­(2-hy­droxy­ethyl)-6-methyl­uracil

Saifina, A.F.; Kartashov, S.V.; Saifina, L.F.; Fayzullin, R.R.

doi:10.1107/S2052252523007108

Figure 7
Isosurfaces of [(a) and (c)] the von Weizsäcker potential φ_W(r) at 1.65 a.u. (orange) and [(b) and (d)] the fermionic potential φ_f(r) at 0 a.u. (blue) in the crystal of 1,3-bis(2-hydroxyethyl)-6-methyluracil around the labeled atoms, derived from the experimental charge density. BCPs for the hydrogen bonds and the associated bond paths are shown as magenta discoid ellipsoids (Bohórquez et al., 2011

) and thin lines.