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KMID : 1059519870310010003
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Journal of the Korean Chemical Society
1987 Volume.31 No. 1 p.3 ~ p.13
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Semi-Empirical MO Calculations and Infrared Spectroscopy of Hydrogen-Bonding in Alkyl Alcohols
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Kim Jong-Taik
Park Doo-Seon
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Abstract
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Infrared absorption spectra of alkyl alcohols in the OH stretching region were obtained from varying the concentrations of alcohols in CCl4. The OH stretching bands were broadened and shifted to lower frequencies due to the hydrogen-bond formation. Three bands were obtained from the breakdown of these bands by the simplex method. Each band was assigned to various types of hydrogen-bonded OH groups. The electronic structures and interaction energies of dimeric and trimeric alcohols were calculated by semi-empirical MO(CNDO/2, INDO) methods. These results were in good agreement with those of deconvoluted ir spectra. The EDA(electron donor-acceptor) effect of alkyl group on hydrogen-bond formation was in the decreasing order of butyl > propyl > ethyl > methyl group. On the other hand, the experimental results were in the order : propyl > ethyl > butyl > methyl group. This seemed to be ascribed to the bulkiness of butyl alcohol.
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