Terahertz spectroscopy and molecular modeling of 2-pyridone clusters

Tanieka L. Motley; Timothy M. Korter

doi:10.1016/j.cplett.2008.09.021

Terahertz spectroscopy and molecular modeling of 2-pyridone clusters

Tanieka L. Motley, Timothy M. Korter

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10 Scopus citations

Abstract

The terahertz (10-140 cm^-1) spectrum of 2-pyridone (2PD) in a carbon tetrachloride solution has been recorded and simulated using both MP2 and DFT methods. The calculated structures, spectra, and binding energies reveal that the strong absorption at 109 cm^-1 arises from an intermolecular in-plane rocking of the 2PD dimer. Yet there is additional intensity in the 2PD experimental spectrum that is not accounted for by theoretical predictions of the dimer alone. A hydrogen-bonded 2PD tetramer may be the source of this anomalous intensity and calculations of the proposed structure and vibrations are presented.

Original language	English (US)
Pages (from-to)	171-176
Number of pages	6
Journal	Chemical Physics Letters
Volume	464
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2008.09.021
State	Published - Oct 23 2008

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2008.09.021

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title = "Terahertz spectroscopy and molecular modeling of 2-pyridone clusters",

abstract = "The terahertz (10-140 cm-1) spectrum of 2-pyridone (2PD) in a carbon tetrachloride solution has been recorded and simulated using both MP2 and DFT methods. The calculated structures, spectra, and binding energies reveal that the strong absorption at 109 cm-1 arises from an intermolecular in-plane rocking of the 2PD dimer. Yet there is additional intensity in the 2PD experimental spectrum that is not accounted for by theoretical predictions of the dimer alone. A hydrogen-bonded 2PD tetramer may be the source of this anomalous intensity and calculations of the proposed structure and vibrations are presented.",

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

note = "Funding Information: The authors gratefully acknowledge the support of Syracuse University and the Central New York-Puerto Rico: Alliance for Graduate Education and the Professoriate (CNY-PR AGEP), a National Science Foundation Project (HRD-0202171). We also express our gratitude to Dr. Damian G. Allis for his critical reading of the manuscript.",

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doi = "10.1016/j.cplett.2008.09.021",

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T1 - Terahertz spectroscopy and molecular modeling of 2-pyridone clusters

AU - Motley, Tanieka L.

AU - Korter, Timothy M.

N1 - Funding Information: The authors gratefully acknowledge the support of Syracuse University and the Central New York-Puerto Rico: Alliance for Graduate Education and the Professoriate (CNY-PR AGEP), a National Science Foundation Project (HRD-0202171). We also express our gratitude to Dr. Damian G. Allis for his critical reading of the manuscript.

PY - 2008/10/23

Y1 - 2008/10/23

N2 - The terahertz (10-140 cm-1) spectrum of 2-pyridone (2PD) in a carbon tetrachloride solution has been recorded and simulated using both MP2 and DFT methods. The calculated structures, spectra, and binding energies reveal that the strong absorption at 109 cm-1 arises from an intermolecular in-plane rocking of the 2PD dimer. Yet there is additional intensity in the 2PD experimental spectrum that is not accounted for by theoretical predictions of the dimer alone. A hydrogen-bonded 2PD tetramer may be the source of this anomalous intensity and calculations of the proposed structure and vibrations are presented.

AB - The terahertz (10-140 cm-1) spectrum of 2-pyridone (2PD) in a carbon tetrachloride solution has been recorded and simulated using both MP2 and DFT methods. The calculated structures, spectra, and binding energies reveal that the strong absorption at 109 cm-1 arises from an intermolecular in-plane rocking of the 2PD dimer. Yet there is additional intensity in the 2PD experimental spectrum that is not accounted for by theoretical predictions of the dimer alone. A hydrogen-bonded 2PD tetramer may be the source of this anomalous intensity and calculations of the proposed structure and vibrations are presented.

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SP - 171

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Terahertz spectroscopy and molecular modeling of 2-pyridone clusters

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