Examination of l-Glutamic Acid Polymorphs by Solid-State Density Functional Theory and Terahertz Spectroscopy.


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Authors
Ruggiero, Michael T 
Sibik, Juraj 
Zeitler, J Axel 
Korter, Timothy M 
Abstract

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 α and β 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 α-glutamic acid is the preferred form at low temperatures (<222 K) and the β 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.

Description
Keywords
Computer Simulation, Crystallization, Glutamic Acid, Hydrogen Bonding, Models, Chemical, Molecular Structure, Terahertz Spectroscopy, Thermodynamics, X-Ray Diffraction
Journal Title
J Phys Chem A
Conference Name
Journal ISSN
1089-5639
1520-5215
Volume Title
120
Publisher
American Chemical Society (ACS)
Sponsorship
Engineering and Physical Sciences Research Council (EP/J007803/1)
National Science Foundation (Grant ID: CHE-1301068), Royal Society (International Exchanges Scheme), Royal Society of Chemistry (JWT Jones Travelling Fellowship), Engineering and Physical Sciences Research Council (Grant ID: EP/J007803/1)
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