Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 110, Issue 6, Pages 2114-2121Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp054426h
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Funding
- Engineering and Physical Sciences Research Council [GR/S22783/01] Funding Source: researchfish
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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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