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 language | English |
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Pages (from-to) | 11-19 |
Number of pages | 9 |
Journal | Journal of Molecular Structure |
Volume | 735-736 |
Issue number | SPEC. ISS. |
DOIs | |
Publication status | Published - 2005 Feb 14 |
Keywords
- Conformation
- Density functional theory calculations
- Vibrational spectroscopy
- p-Terphenyl
ASJC Scopus subject areas
- Analytical Chemistry
- Spectroscopy
- Organic Chemistry
- Inorganic Chemistry