J Chem Phys. 2004 Jan 22;120(4):1841-5. doi: 10.1063/1.1634560.
The Journal of chemical physics
K K Zhuravlev, M D McCluskey
PMID: 15268316 DOI: 10.1063/1.1634560
The conformation of p-terphenyl (C18H14) and deuterated p-terphenyl (C18D14) has been investigated, using high-pressure infrared spectroscopy at liquid-helium temperatures. First-principles calculations, together with the experimental results, were performed to determine the structure of p-terphenyl in the twisted conformation. At low temperatures and pressures, p-terphenyl belongs to the C2 point group of symmetry. In this configuration, the central ring is twisted with respect to the plane of the outer rings. The symmetry of the molecule is nearly C2h, consistent with previous x-ray diffraction measurements.
