Abstract
The 25 K inelastic neutron scattering (INS) spectrum of nicotinic acid has been measured and assigned by solid-state density functional theory (DFT). Vibrational mode energies involving the carboxylic acid proton are found to be significantly altered due to intermolecular hydrogen-bonding. There is good overall agreement between experiment and simulation in all regions of the spectrum, with identified deviations considered in detail by spectral region: phonon (25-300 cm-1), molecular (300-1600 cm-1), and high-frequency (>2000 cm-1). The relative energies, geometries, and vibrational spectra associated with hypothesized tautomerization in the solid-state have also been investigated.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 81-87 |
| Number of pages | 7 |
| Journal | Chemical Physics Letters |
| Volume | 473 |
| Issue number | 1-3 |
| DOIs | |
| State | Published - Apr 29 2009 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Hudson, M. R., Allis, D. G., & Hudson, B. S. (2009). The inelastic neutron scattering spectrum of nicotinic acid and its assignment by solid-state density functional theory. Chemical Physics Letters, 473(1-3), 81-87. https://doi.org/10.1016/j.cplett.2009.03.052