Simulation and Assignment of the Terahertz Spectra of Enalapril Maleate Cocrystal Polymorphs

Margaret P. Davis, Mizuki Mohara, Kei Shimura, Timothy M. Korter

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

Abstract

Identification of crystalline drug polymorphs using terahertz spectroscopy is a powerful approach for the nondestructive and non-invasive characterization of solid pharmaceuticals. However, a complete understanding of the terahertz spectra of molecular solids is challenging to obtain due to the complex vibrational motions found at low frequencies. Unambiguous assignments of the observed spectral features can be achieved through fully quantum mechanical simulations of crystal structures and lattice vibrations. The terahertz spectrum of enalapril maleate is presented here to demonstrate that even large pharmaceuticals can be successfully modeled using rigorous solid-state density functional theory, including cocrystalline solids comprised of multiple distinct species.

Original languageEnglish (US)
Title of host publicationIRMMW-THz 2019 - 44th International Conference on Infrared, Millimeter, and Terahertz Waves
PublisherIEEE Computer Society
ISBN (Electronic)9781538682852
DOIs
StatePublished - Sep 2019
Event44th International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2019 - Paris, France
Duration: Sep 1 2019Sep 6 2019

Publication series

NameInternational Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz
Volume2019-September
ISSN (Print)2162-2027
ISSN (Electronic)2162-2035

Conference

Conference44th International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2019
CountryFrance
CityParis
Period9/1/199/6/19

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • Electrical and Electronic Engineering

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    Davis, M. P., Mohara, M., Shimura, K., & Korter, T. M. (2019). Simulation and Assignment of the Terahertz Spectra of Enalapril Maleate Cocrystal Polymorphs. In IRMMW-THz 2019 - 44th International Conference on Infrared, Millimeter, and Terahertz Waves [8874405] (International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz; Vol. 2019-September). IEEE Computer Society. https://doi.org/10.1109/IRMMW-THz.2019.8874405