Cavity ring-down spectroscopy of the torsional motions of 1,4-bis(phenylethynyl)benzene |
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Authors: | Greaves Stuart J Flynn Emma L Futcher Emma L Wrede Eckart Lydon Donocadh P Low Paul J Rutter Simon R Beeby Andrew |
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Affiliation: | University of Durham, Department of Chemistry, South Road, Durham DH1 3LE, UK. |
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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. |
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