Infrared Spectra of Gas-Phase 1- and 2‑Propenol Isomers

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 121; no. 19; pp. 3679 - 3688
• Main Authors: Shaw, Miranda F, Osborn, David L, Jordan, Meredith J. T, Kable, Scott H
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 18.05.2017
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/acs.jpca.7b02323

Fourier transform infrared spectra of isolated 1-propenol and 2-propenol in the gas-phase have been collected in the range of 900–3800 cm–1, and the absolute infrared absorption cross sections reported for the first time. Both cis and trans isomers of 1-propenol were observed with the trans isomer in greater abundance. Syn and anti conformers of both 1- and 2-propenol were also observed, with abundance consistent with thermal population. The FTIR spectrum of the smaller ethenol (vinyl alcohol) was used as a benchmark for our computational results. As a consequence, its spectrum has been partially reassigned resulting in the first report of the anti-ethenol conformer. Electronic structure calculations were used to support our experimental results and assign vibrational modes for the most abundant isomers, syn-trans-1-propenol and syn-2-propenol.