TY - JOUR
T1 - Investigation of crystalline 2-pyridone using terahertz spectroscopy and solid-state density functional theory
AU - Motley, Tanieka L.
AU - Allis, Damian G.
AU - Korter, Timothy M.
PY - 2009/8/27
Y1 - 2009/8/27
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2009.07.078
DO - 10.1016/j.cplett.2009.07.078
M3 - Article
AN - SCOPUS:68949110337
VL - 478
SP - 166
EP - 171
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -