On the transferability of QTAIMC descriptors derived from X-ray diffraction data and DFT calculations: substituted hydropyrimidine derivatives

Rykounov, A.A.; Stash, A.I.; Zhurov, V.V.; Zhurova, E.A.; Pinkerton, A.A.; Tsirelson, V.G.

doi:10.1107/S0108768111033015

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

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 7
The Laplacian of the electron density in crystals (1), (2) and (3) obtained from the experimental and theoretical structure factors using the multipole model: (a) the planes through the C2—C5—C6 atoms in which the Laplacian is depicted; (b) experimental Laplacian map; (c) theoretical Laplacian map. Red solid lines denote the areas of electron-density concentration [ $[{{\nabla ^{\rm{2}}}\rho \left(r \right)}]$ < 0] and blue dashed lines correspond to electron density depletion. Contour intervals are ±2, 4, 8 × 10ⁿ e Å⁻⁵ (n = −3 to 2).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 67| Part 5| September 2011| Pages 425-436

doi:10.1107/S0108768111033015

Follow Acta Cryst. B

Search term		doi		Advanced search
Author		volume	page