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.

doi:10.1021/jp054426h

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.

Authors

S.J. Greaves

E.L. Flynn

E.L. Futcher

Dr Eckart Wrede eckart.wrede@durham.ac.uk
Associate Professor

D. Lydon

P.J. Low

S. Rutter

Professor Andrew Beeby andrew.beeby@durham.ac.uk
Professor

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