Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 120, Issue 38, Pages 7490-7495Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b05702
Keywords
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Funding
- National Science Foundation [CHE-1301068]
- Royal Society International Exchanges Scheme
- Royal Society of Chemistry JWT Jones Travelling Fellowship
- U.K. Engineering and Physical Sciences Research Council [EP/J007803/1]
- Engineering and Physical Sciences Research Council [EP/J007803/1] Funding Source: researchfish
- EPSRC [EP/J007803/1] Funding Source: UKRI
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The ability of L-glutamic acid to crystallize in two different forms has long been the subject of study due to its commercial importance. While a solvent-mediated phase transformation between the alpha and beta polymorphs is the prevailing theory, recent reports indicate a thermal solid-solid transformation between the two may be possible. However, determining accurate thermodynamic stabilities of these crystals has been challenging. Here new low-temperature single-crystal X-ray diffraction data coupled to solid-state density functional theory simulations have enabled a detailed description to be achieved for the energetic parameters governing the stabilization of the two L-glutamic acid solids. The temperature-dependent Gibbs free-energy curves show that alpha-glutamic acid is the preferred form at low temperatures (<222 K) and the beta form is most stable at ambient temperatures. Terahertz time-domain spectroscopy was utilized to evaluate the quality of the intermolecular force modeling as well as to provide characteristic low-frequency spectral data that can be used for quantification of polymorph mixtures or crystal growth monitoring.
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