Vibration, rotation spectra, and conformations of cyclooctanone

We have taken the Raman spectra, low-frequency infrared spectra, and low-resolution microwave spectra of cyclooctanone. The vibrational and rotational information is combined with molecular mechanics calculations to provide a model of parts of the conformational energy surface. The lowest energy con...

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Bibliographic Details
Published in:The Journal of chemical physics 1978-07, Vol.69 (1), p.268-276
Main Authors: Rounds, Thomas C., Strauss, Herbert L.
Format: Article
Language:English
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Summary:We have taken the Raman spectra, low-frequency infrared spectra, and low-resolution microwave spectra of cyclooctanone. The vibrational and rotational information is combined with molecular mechanics calculations to provide a model of parts of the conformational energy surface. The lowest energy conformation is shown to be the boat–chair–3 in agreement with previous work. The microwave spectrum is the first example of a low resolution spectrum of a c-dipole R branch for an oblate rotor. The rotational constants are 1910±5, 1680±30, and 1100±100 MHz. The structure and the potential function for cyclooctane are determined.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.436404