Solid-state structural properties of 2,4,6-trimethoxybenzene derivatives, determined directly from powder X-ray diffraction data in conjunction with other techniques

Pan, Zhigang, Xu, Mingcan, Cheung, Eugene Y., Platts, James Alexis ORCID: https://orcid.org/0000-0002-1008-6595, Harris, Kenneth David Maclean ORCID: https://orcid.org/0000-0001-7855-8598, Constable, Edwin C. and Housecroft, Catherine E. 2006. Solid-state structural properties of 2,4,6-trimethoxybenzene derivatives, determined directly from powder X-ray diffraction data in conjunction with other techniques. Journal of Solid State Chemistry 179 (10) , pp. 3214-3223. 10.1016/j.jssc.2006.06.009

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Abstract

Structural properties of 2,4,6-trimethoxybenzaldehyde, 2,4,6-trimethoxybenzyl alcohol and 2,4,6-trimethoxyacetophenone have been determined directly from powder X-ray diffraction data, using the direct-space Genetic Algorithm (GA) technique for structure solution followed by Rietveld refinement. Structural similarities and contrasts within this family of materials are elucidated. The work illustrates the value of utilizing information from other sources, including spectroscopic data and computational techniques, as a means of augmenting the structural knowledge established from the powder X-ray diffraction data.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Uncontrolled Keywords:	powder X-ray diffraction ; structure determination ; molecular conformation ; solid state NMR ; DFT calculations
Publisher:	Elsevier
ISSN:	0022-4596
Last Modified:	18 Oct 2022 13:25
URI:	https://orca.cardiff.ac.uk/id/eprint/13832

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