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

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Figure 8
The Laplacian of the electron density in the C2—C5—C6 plane for molecules (a) (1), (b) (2) and (c) (3) obtained from theoretical calculations for the monomer, dimer and tetramer (from left to right). Solid red lines denote the areas of density concentration [ $[{{\nabla ^{\rm{2}}}\rho \left(r \right)}]$ < 0] and dashed blue lines correspond to density depletion. Contour lines 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

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