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

SJ Greaves, EL Flynn, EL Futcher, E Wrede, DP Lydon, PJ Low, S. Rutter, A Beeby

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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.

Original languageEnglish
Pages (from-to)2114-2121
Number of pages8
JournalJournal of Physical Chemistry A
Volume110
Issue number6
DOIs
Publication statusPublished - 16 Feb 2006
Externally publishedYes

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