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Testing the sensitivity of terahertz spectroscopy to changes in molecular and supramolecular structure: a study of structurally similar cocrystals

Parrott, Edward P.J., Zeitler, J. Axel, Friščić, Tomislav, Pepper, Michael, Jones, William, Day, Graeme M. and Gladden, Lynn F. (2009) Testing the sensitivity of terahertz spectroscopy to changes in molecular and supramolecular structure: a study of structurally similar cocrystals Crystal Growth & Design, 9, (3), pp. 1452-1460. (doi:10.1021/cg8008893).

Record type: Article

Abstract

Terahertz time-domain-spectroscopy (THz-TDS) has emerged as a versatile spectroscopic technique, and an alternative to powder X-ray diffraction in the characterization of molecular crystals. We tested the ability of terahertz spectroscopy to distinguish between chiral and racemic hydrogen-bonded cocrystals that are similar in molecular and supramolecular structure. Terahertz spectroscopy readily distinguished between the isostructural cocrystals of theophylline with chiral and racemic forms of malic acid which are almost identical in molecular structure and supramolecular architecture. Similarly, the cocrystals of theophylline with chiral and racemic forms of tartaric acid, which are similar at the molecular level but dissimilar in crystal packing, were distinguished unequivocally. The investigation of the same cocrystals using X-ray powder diffraction and Raman spectroscopy suggested that THz-TDS is comparable in sensitivity to diffraction methods and more sensitive than Raman spectroscopy to changes in cocrystal architecture. The differences in spectra acquired by THz-TDS could be further enhanced by cooling the samples to 109 K.

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More information

Published date: 4 February 2009
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry

Identifiers

Local EPrints ID: 343437
URI: http://eprints.soton.ac.uk/id/eprint/343437
ISSN: 1528-7483
PURE UUID: f6d52a9b-4954-4130-978e-23d4cf804242
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 08 Oct 2012 13:38
Last modified: 18 Jul 2017 05:22

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Contributors

Author: Edward P.J. Parrott
Author: J. Axel Zeitler
Author: Tomislav Friščić
Author: Michael Pepper
Author: William Jones
Author: Graeme M. Day ORCID iD
Author: Lynn F. Gladden

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