Fourier Transform Microwave Spectra of n-BUTANOL and Isobutanol

Details Fourier Transform Microwave Spectra of n-BUTANOL and Isobutanol Fourier Transform Microwave Spectra of n-BUTANOL and Isobutanol

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confeta11u&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Computer Science

Microwave

Scientific paper

We have investigated two butanols, normal (1-butanol) and iso (2-methyl-1-propanol), by Fourier transform microwave spectroscopy, focusing attention mainly to internal motion and rotational isomerism. We anticipate that n-butanol exists in fourteen rotational isomers with the combination of the following conformations: trans (T) and gauche (G) with respect to the CH_3CH_2-CH_2CH_2OH bond, trans (t) and two gauche's (g, g') to the CH_3CH_2CH_2-CH_2OH bond, and two or three potential minima in the internal rotation of OH, and that isobutanol in five. We scanned the frequency region from 7 to 25 GHz using a heated nozzle, and detected six and three isomers for n-butanol and isobutanol, respectively: three with Ar as a buffer gas and three with Ne instead of Ar for n-butanol, whereas Ar was employed for isobutanol. The observed spectral lines were assigned by comparing the experimental moments of inertia and the observed spectral intensities with those calculated by ab initio MO at the MP2/6-311++G(d,p) level. We thus concluded that five conformers detected for n-butanol are T-form and one G-form and that three observed isomers of isobutanol are gauche with respect to the H(CH_3)_2C-CH_2OH bond and one isomer lacking a-type spectra to trans to the CH_2-OH bond.

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