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

Journal Article · Sun Oct 15 00:00:00 EDT 2006 · Journal of Solid State Chemistry

OSTI ID:20900865

Zhigang, Pan ^[1]; Mingcan, Xu ^[1]; Cheung, Eugene Y ^[1]; Platts, James A ^[1]; Harris, Kenneth D.M. ^[1]; Constable, Edwin C ^[2]; Housecroft, Catherine E ^[2]

---

1. School of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, Wales (United Kingdom)
2. Department of Chemistry, University of Basel, Spitalstrasse 51, 4056 Basel (Switzerland)

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.

• OSTI ID: 20900865
• Journal Information: Journal of Solid State Chemistry, Vol. 179, Issue 10; Other Information: DOI: 10.1016/j.jssc.2006.06.009; PII: S0022-4596(06)00344-6; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALGORITHMS
ETHERS
MATHEMATICAL SOLUTIONS
MOLECULAR STRUCTURE
NUCLEAR MAGNETIC RESONANCE
POWDERS
X-RAY DIFFRACTION