Zhou, Yating, Patterson, Rhian, Williams, P. Andrew, Kariuki, Benson M.  ORCID: https://orcid.org/0000-0002-8658-3897, Hughes, Colan E., Samanta, Ranita, Devarapalli, Ramesh, Reddy, C. Malla, Apperley, David C. and Harris, Kenneth D. M. ORCID: https://orcid.org/0000-0001-7855-8598
2019.
Temperature-dependent structural properties, phase transition behavior, and dynamic properties of a benzene derivative in the solid state.
Crystal Growth and Design
19
(4)
, pp. 2155-2162.
10.1021/acs.cgd.8b01775
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Abstract
We report the solid-state structural properties and phase transition behavior of 1,4-dibromo-2,3,5,6-tetramethylbenzene, demonstrating that this material undergoes an order–disorder phase transition below ambient temperature (at ca. 154 K on cooling and ca. 160 K on heating). In both the high-temperature and low-temperature phases, the crystal structure is based on π-stacking of the molecules. In the crystal structure of the high-temperature phase, the bromine occupancy in each substituent site is ca. 1/3 and the methyl group occupancy in each substituent site is ca. 2/3, consistent with statistical orientational disorder of the molecule between six distinct orientations. Natural-abundance solid-state 2H NMR spectroscopy confirms that, at ambient temperature, this disorder is dynamic via rapid molecular reorientation about an axis perpendicular to the aromatic ring. In the low-temperature phase, the bromine and methyl substituents occupy preferred sites within the crystal structure, with the distribution of site occupancies becoming progressively more ordered on decreasing temperature.
| Item Type: | Article |
|---|---|
| Date Type: | Publication |
| Status: | Published |
| Schools: | Schools > Chemistry Professional Services > Advanced Research Computing @ Cardiff (ARCCA) |
| Publisher: | American Chemical Society |
| ISSN: | 1528-7483 |
| Date of First Compliant Deposit: | 8 April 2019 |
| Date of Acceptance: | 7 March 2019 |
| Last Modified: | 17 Nov 2024 10:00 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/121602 |
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