Rotational isomerism and barriers to internal rotation in hydroxyacetonitrile from microwave spectroscopy
- 1 January 1973
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 69, 569-578
- https://doi.org/10.1039/f29736900569
Abstract
The microwave spectra of HOCH2CN and DOCH2CN show that the molecule exists as the gauche rotamer in the gas phase. A large number of intense lines converging to a band head near 16 800 MHz for DOCH2CN and 110 700 MHz for HOCH2CN are attributed to the v= 1 â†� 0 transitions of the hydroxyl torsion. The rotational constants indicate that αe, the angle between the HOC and OCC planes at the potential minima is approximately 123° from the trans position. Potential functions which reproduce the observed v= 1 â†� 0 torsional frequencies have been obtained for 106° < αe < 116° and show there is a barrier of 270 ± 50 cm–1 at the cis position and one of 570 ± 200 cm–1 at the trans position. The rotational constants calculated from a molecular model and the potential functions indicate that αe is probably closer to 116° than 106°.Keywords
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