Investigation of 5-Fluorouracil Cocrystals by Low-Frequency Vibrational Spectroscopy and Solid-State Density Functional Theory

Margaret P. Davis, Timothy M. Korter

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

Abstract

Cocrystallization of dissimilar organic molecules plays an important role in the design and improvement of solid-state pharmaceuticals. The combined approach of terahertz and Raman spectroscopies, augmented with solid-state density functional theory, offers a powerful method for studying the distinct low-frequency vibrational spectra of these novel solids and the energetic factors involved in cocrystal formation. Here, 5-fluorouracil (a chemotherapy agent) and its 1:1 cocrystals with urea and thiourea are investigated. The first goal is to understand the two polymorphs of 5-fluorouracil and to accurately model the fluorine-fluorine interactions between molecules. In addition to pure 5-fluorouracil, the effects of sulfur and oxygen on the hydrogen bonding networks within the cocrystalline solids is also considered, and how these modify the low-frequency vibrations.

Original languageEnglish (US)
Title of host publication2020 45th International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2020
PublisherIEEE Computer Society
Pages156-157
Number of pages2
ISBN (Electronic)9781728166209
DOIs
StatePublished - Nov 8 2020
Event45th International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2020 - Virtual, Buffalo, United States
Duration: Nov 8 2020Nov 13 2020

Publication series

NameInternational Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz
Volume2020-November
ISSN (Print)2162-2027
ISSN (Electronic)2162-2035

Conference

Conference45th International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2020
CountryUnited States
CityVirtual, Buffalo
Period11/8/2011/13/20

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • Electrical and Electronic Engineering

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