Greaves, S. J. and Flynn, E. L. and Futcher, E. L. and Wrede, E. and Lydon, D. and Low, P. J. and Rutter, S. and Beeby, A. (2006) 'Cavity ring-down spectroscopy of the torsional motions of 1,4-bis(phenylethynyl)benzene.', Journal of physical chemistry A., 110 (6). pp. 2114-2121.
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.
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|Publisher Web site:||http://dx.doi.org/10.1021/jp054426h|
|Record Created:||25 Apr 2007|
|Last Modified:||08 Apr 2009 16:30|
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