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.
N1 - Funding Information:
We wish to thank the ISIS Facility of the Rutherford Appleton Laboratory for neutron beam time on the TOSCA spectrometer. We also wish to thank the Department of Chemistry at both Hamilton College and SUNY Albany for the use of their Raman spectrometers. MRH wishes to thank co-author DGA for support and suggestions in completing this manuscript. This work was partially supported by the National Center for Supercomputing Applications under grant TG-DMR080000N and utilized the SGI Altix [Cobalt] system http://www.ncsa.uiuc.edu/ .
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 -