Dynamic simulation of orientational disorder in organic crystals: methyl groups, tri­fluoro­methyl groups and whole mol­ecules

Gavezzotti, A.

doi:10.1107/S2052520621012191

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

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Figure 14
Molecular dynamics simulation of the cyclohexa-1,4-diene crystal (at 223 K), showing the simultaneous structure–energy timeline for two sample molecules. Zeroes are the X-ray position and its potential energy. In the top frame, the energy toll never exceeds 16 kJ mol⁻¹, much less than the ZL barrier of 26 kJ mol⁻¹. The vertical axis is in degrees (°) for angles (circles) and kJ mol⁻¹ for energies (red diamonds). Axial labels and units are the same in both frames.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 78| Part 3| June 2022| Pages 333-343

https://doi.org/10.1107/S2052520621012191

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