TY - JOUR
T1 - The inelastic neutron scattering spectrum of nicotinic acid and its assignment by solid-state density functional theory
AU - Hudson, Matthew R.
AU - Allis, Damian G.
AU - Hudson, Bruce S.
PY - 2009/4/29
Y1 - 2009/4/29
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2009.03.052
DO - 10.1016/j.cplett.2009.03.052
M3 - Article
AN - SCOPUS:64649107152
VL - 473
SP - 81
EP - 87
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -