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 13
Isosurfaces of the fermionic potential φ_f(r) at −0.05 a.u. (blue) and 0.1 a.u. (orange) of the free hydrogen-bonded, π-stacked dimer of 1,3-bis(2-hydroxyethyl)-6-methyluracil, calculated around the labeled atoms using the wavefunction. BCPs for the interactions N3′⋯C5 and N1′⋯O4 are shown as magenta spheres and the associated bond paths are shown as thin lines.

IUCrJ

Volume 10| Part 5| September 2023| Pages 584-602

ISSN: 2052-2525

https://doi.org/10.1107/S2052252523007108

Open

access

Follow IUCrJ

Search IUCr Journals		doi		Advanced search
Author		volume	page