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 13
Range of torsional oscillation of CF₃ groups in an MD simulation of the TFMB (213 K), TFTD and TPPA (295 K) crystals as a function of the time lapse between the two extremes. Trajectories are sampled at 0.1 ps intervals.

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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