Abstract
Crystalline 2-pyridone has been investigated using terahertz vibrational spectroscopy in the range of 10-90 cm-1 (0.3-2.7 THz). Solid-state density functional theory (B3LYP, BP, and PW91 with the 6-311G(d,p) basis set) was used to simulate and assign both observed terahertz spectral features and a previously published far-infrared spectrum up to 400 cm-1. The PW91 functional was found to provide the best combination of crystal structure and vibrational frequency reproduction. Observed spectral features below 150 cm-1 are assigned to intermolecular movements of the 2-pyridone chains within the unit cell. The use of independent intramolecular and intermolecular frequency scalars is proposed.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 166-171 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 478 |
| Issue number | 4-6 |
| DOIs | |
| State | Published - Aug 27 2009 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Cite this
Motley, T. L., Allis, D. G., & Korter, T. M. (2009). Investigation of crystalline 2-pyridone using terahertz spectroscopy and solid-state density functional theory. Chemical Physics Letters, 478(4-6), 166-171. https://doi.org/10.1016/j.cplett.2009.07.078