Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopent­anedione, a compound displaying a resonance-assisted hydrogen bond

Nassour, A.; Kubicki, M.; Wright, J.; Borowiak, T.; Dutkiewicz, G.; Lecomte, C.; Jelsch, C.

doi:10.1107/S2052520613031375

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

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Figure 7
Electrostatic potential mapped on the van der Waals surface of the MCPD molecule on the 0.01 e Å⁻³ isocontour surface. The maximum negative (red) and positive (blue) values of the ESP correspond to the values −0.05 and 0.05 e Å⁻¹, respectively. (a) EXP_MUL, (b) EXP_VIR, (c) THEO_MUL and (d) THEO_VIR models.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 70| Part 2| March 2014| Pages 197-211

doi:10.1107/S2052520613031375

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