Conformational analysis of p-terphenyl by vibrational spectroscopy and density functional theory calculations

K. Honda, Y. Furukawa

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

The structures, vibrational frequencies, and infrared and Raman intensities of p-terphenyl have been calculated by the density functional theory method at the B3LYP/6-311+G** level. On the basis of the results, the infrared and Raman spectra of p-terphenyl in solution and in the melt have been analyzed. The observed spectra have been attributed to two stable rotational isomers around the inter-ring CC bonds: a helical conformer (D2 symmetry) and an alternately twisted conformer (C2h symmetry). These two isomers coexist in solution and in the melt. The 518-cm-1 infrared band and the 375-cm-1 Raman band of the helical conformer are correlated with the 483-cm-1 infrared band and the 329-cm-1 Raman band of the twisted conformer, respectively. All of these bands have been assigned to the mixtures of out-of-plane boat deformations and in-plane rotational displacements. The frequencies of these modes are sensitive to the conformation of p-terphenyl.

Original languageEnglish
Pages (from-to)11-19
Number of pages9
JournalJournal of Molecular Structure
Volume735-736
Issue numberSPEC. ISS.
DOIs
Publication statusPublished - 2005 Feb 14

Keywords

  • Conformation
  • Density functional theory calculations
  • Vibrational spectroscopy
  • p-Terphenyl

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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