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Molecular polarization effects on the relative energies of the real and putative crystal structures of Valine

Record type: Article

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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Citation

Cooper, Timothy G., Hejczyk, Katarzyna E., Jones, William and Day, Graeme M. (2008) Molecular polarization effects on the relative energies of the real and putative crystal structures of Valine Journal of Chemical Theory and Computation, 4, (10), pp. 1795-1805. (doi:10.1021/ct800195g).

More information

Published date: 11 September 2008
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry

Identifiers

Local EPrints ID: 343438
URI: http://eprints.soton.ac.uk/id/eprint/343438
ISSN: 1549-9618
PURE UUID: b51cfe55-74a0-44ea-a86a-db9a3a40dd8f
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 08 Oct 2012 13:45
Last modified: 18 Jul 2017 05:22

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Contributors

Author: Timothy G. Cooper
Author: Katarzyna E. Hejczyk
Author: William Jones
Author: Graeme M. Day ORCID iD

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