Cavity ring-down spectroscopy of the torsional motions of 1,4-bis(phenylethynyl)benzene

Greaves, S.J.; Flynn, E.L.; Futcher, E.L.; Wrede, E.; Lydon, D.; Low, P.J.; Rutter, S.; Beeby, A.

Abstract

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.

Citation

Greaves, S., Flynn, E., Futcher, E., Wrede, E., Lydon, D., Low, P., …Beeby, A. (2006). Cavity ring-down spectroscopy of the torsional motions of 1,4-bis(phenylethynyl)benzene. The Journal of Physical Chemistry A, 110(6), 2114-2121. https://doi.org/10.1021/jp054426h

• Journal Article Type: Article
• Publication Date: 2006-12
• Deposit Date: Apr 25, 2007
• Journal: The Journal of Physical Chemistry A
• Print ISSN: 1089-5639
• Electronic ISSN: 1520-5215
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 110
• Issue: 6
• Pages: 2114-2121
• DOI: https://doi.org/10.1021/jp054426h
• Public URL: https://durham-repository.worktribe.com/output/1544244