Terahertz spectroscopy and molecular modeling of 2-pyridone clusters

Tanieka L. Motley, Timothy M. Korter

Research output: Contribution to journalArticle

8 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 languageEnglish (US)
Pages (from-to)171-176
Number of pages6
JournalChemical Physics Letters
Volume464
Issue number4-6
DOIs
StatePublished - Oct 23 2008

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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