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Temperature-dependent structural properties, phase transition behavior, and dynamic properties of a benzene derivative in the solid state

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: Chemistry
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: 26 Oct 2022 16:19
URI: https://orca.cardiff.ac.uk/id/eprint/121602

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