On the transfer of theoretical multipole parameters for restoring static electron density and revealing and treating atomic anharmonic motion. Features of chemical bonding in crystals of an isocyanuric acid derivative

Shteingolts, S.A.; Voronina, J.K.; Saifina, L.F.; Shulaeva, M.M.; Semenov, V.E.; Fayzullin, R.R.

doi:10.1107/S2052520621009690

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 12
Distributions of total (odd columns) and anharmonic (even columns) probability density functions of nuclear displacement, p_μ(r) and $[p_\mu ^{\rm anhar}({\bf r})]$ , for the atoms of the sulfonyl functional group. For total and anharmonic PDFs, the contour steps are set to 1000 and 30 Å⁻³, respectively. Blue and red colours correspond to positive and negative function values. The length and width of each map are equal to 1 Å. Nuclear equilibrium positions are placed in the centre of each map. For each atom, the map planes from the first row are perpendicular to the ones from the second. Long arrows denote the chemical bonds located in the map plane, while short arrows approximately point to positions of surrounding atoms.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 77| Part 6| December 2021| Pages 871-891

https://doi.org/10.1107/S2052520621009690

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