Publication details for Dr Eckart WredeS.J. Greaves, E.L. Flynn, E.L. Futcher, E. Wrede, D. Lydon, P.J. Low, S. Rutter & A. Beeby (2006). Cavity ring-down spectroscopy of the torsional motions of 1,4-bis(phenylethynyl)benzene. Journal of Physical Chemistry A 110(6): 2114-2121.
- Publication type: Journal papers: academic
- ISSN/ISBN: 1089-5639, 1520-5215
- DOI: 10.1021/jp054426h
- View online: Online version
- Durham research online: DRO record
Author(s) from Durham
The torsional motions of jet-cooled 1,4-bis(phenylethynyl)benzene (BPEB), a prototype molecular wire, were
studied using cavity ring-down spectroscopy in the first UV absorption band (316-321 nm). The torsional
spectrum of 1,4-bis(phenylethynyl)-2,3,5,6-tetradeuteriobenzene was also recorded in the gas phase. Both
spectra were successfully simulated using simple cosine potentials to describe the torsional motions. The
ground-state barrier to rotation was estimated to be 220-235 cm-1, which is similar to that of diphenylacetylene
(tolane). Complementary DFT calculations were found to overestimate the torsional barrier.