Investigation of crystalline 2-pyridone using terahertz spectroscopy and solid-state density functional theory

Tanieka L. Motley; Damian G. Allis; Timothy M. Korter

doi:10.1016/j.cplett.2009.07.078

Investigation of crystalline 2-pyridone using terahertz spectroscopy and solid-state density functional theory

Tanieka L. Motley, Damian G. Allis, Timothy M. Korter

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7 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	166-171
Number of pages	6
Journal	Chemical Physics Letters
Volume	478
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2009.07.078
State	Published - Aug 27 2009

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2009.07.078

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@article{ff039c31423d432fb6ce9104eb820c7c,

title = "Investigation of crystalline 2-pyridone using terahertz spectroscopy and solid-state density functional theory",

abstract = "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.",

author = "Motley, {Tanieka L.} and Allis, {Damian G.} and Korter, {Timothy M.}",

note = "Funding Information: The authors gratefully acknowledge the support of Syracuse University, the Central New York-Puerto Rico Alliance for Graduate Education and the Professoriate (National Science Foundation HRD-0202171), and the National Science Foundation CAREER Program (CHE-0847405). DGA thanks the office of the Vice President for Research at Syracuse University for research support. We would also like to thank Dr. John Chisholm (Syracuse University) for purification of 2-pyridone. ",

year = "2009",

month = aug,

day = "27",

doi = "10.1016/j.cplett.2009.07.078",

language = "English (US)",

volume = "478",

pages = "166--171",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "4-6",

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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.

N1 - Funding Information: The authors gratefully acknowledge the support of Syracuse University, the Central New York-Puerto Rico Alliance for Graduate Education and the Professoriate (National Science Foundation HRD-0202171), and the National Science Foundation CAREER Program (CHE-0847405). DGA thanks the office of the Vice President for Research at Syracuse University for research support. We would also like to thank Dr. John Chisholm (Syracuse University) for purification of 2-pyridone.

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

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VL - 478

SP - 166

EP - 171

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-6

ER -

Investigation of crystalline 2-pyridone using terahertz spectroscopy and solid-state density functional theory

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