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Terahertz time-domain spectroscopy and the quantitative monitoring of mechanochemical cocrystal formation

Terahertz time-domain spectroscopy and the quantitative monitoring of mechanochemical cocrystal formation
Terahertz time-domain spectroscopy and the quantitative monitoring of mechanochemical cocrystal formation
Terahertz (THz) radiation probes intermolecular interactions through crystal lattice vibrations, allowing the characterization of solid materials. Thus, THz spectroscopy is a promising alternative to mainstream solid-state analytical tools such as X-ray diffraction or thermal analysis. The method provides the benefits of online measurement, remote sampling and three-dimensional imaging, all of which are attractive for quality control and security applications. In the context of pharmaceutical solids, THz spectroscopy can differentiate and quantify different forms of active pharmaceutical ingredients. Here, we apply this technique to monitor a dynamic process involving two molecular crystals. In particular, we follow the mechanochemical construction of a two-component cocrystal by grinding together phenazine (phen) and mesaconic acid (mes). To rationalize the observed changes in the spectra, we conduct lattice dynamics calculations that lead to the tentative assignment of at least one feature in the cocrystal THz spectrum.
1476-1122
206-209
Lien Nguyen, K.
849a1d51-164d-4405-a126-166b9c870292
Friščić, Tomislav
26e7e7b1-fc27-4731-827b-f09eadc14d14
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Gladden, Lynn F.
d3536b45-d955-4cb3-8762-f9a994b4b52c
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e
Lien Nguyen, K.
849a1d51-164d-4405-a126-166b9c870292
Friščić, Tomislav
26e7e7b1-fc27-4731-827b-f09eadc14d14
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Gladden, Lynn F.
d3536b45-d955-4cb3-8762-f9a994b4b52c
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e

Lien Nguyen, K., Friščić, Tomislav, Day, Graeme M., Gladden, Lynn F. and Jones, William (2007) Terahertz time-domain spectroscopy and the quantitative monitoring of mechanochemical cocrystal formation. Nature Materials, 6 (3), 206-209. (doi:10.1038/nmat1848).

Record type: Article

Abstract

Terahertz (THz) radiation probes intermolecular interactions through crystal lattice vibrations, allowing the characterization of solid materials. Thus, THz spectroscopy is a promising alternative to mainstream solid-state analytical tools such as X-ray diffraction or thermal analysis. The method provides the benefits of online measurement, remote sampling and three-dimensional imaging, all of which are attractive for quality control and security applications. In the context of pharmaceutical solids, THz spectroscopy can differentiate and quantify different forms of active pharmaceutical ingredients. Here, we apply this technique to monitor a dynamic process involving two molecular crystals. In particular, we follow the mechanochemical construction of a two-component cocrystal by grinding together phenazine (phen) and mesaconic acid (mes). To rationalize the observed changes in the spectra, we conduct lattice dynamics calculations that lead to the tentative assignment of at least one feature in the cocrystal THz spectrum.

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More information

e-pub ahead of print date: 25 February 2007
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Chemistry, Computational Systems Chemistry

Identifiers

Local EPrints ID: 343446
URI: http://eprints.soton.ac.uk/id/eprint/343446
ISSN: 1476-1122
PURE UUID: d38057f0-d286-47d5-9670-a4af46ece801
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 05 Feb 2013 13:07
Last modified: 17 Dec 2019 01:38

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