The inelastic neutron scattering spectrum of nicotinic acid and its assignment by solid-state density functional theory

Matthew R. Hudson, Damian G. Allis, Bruce S. Hudson

Research output: Contribution to journalArticle

13 Scopus citations

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 languageEnglish (US)
Pages (from-to)81-87
Number of pages7
JournalChemical Physics Letters
Volume473
Issue number1-3
DOIs
StatePublished - Apr 29 2009

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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