Far-infrared spectrum,barrier to internal rotation,ro structure,and ab initio calculations for acetylacetylene |
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Authors: | J. R. Durig Jie Lin G. A. Guirgist Stephen Bell |
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Affiliation: | (1) Department of Chemistry, University of South Carolina, 29208 Columbia, SC, USA;(2) Department of Chemistry, University of Dundee, DD1 4HN Dundee, Scotland, UK;(3) Present address: Analytical Research Laboratory, Mobay Chemical Corp., 29411 Charleston, SC |
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Abstract: | The far-infrared spectrum has been recorded from 50 to 360 cm–1 at a resolution of 0.10 cm–1 for acetyiacetylene (1-butyne-3-one], CH3C(O)CCH. The fundamental methyl torsion has been observed at 117.94 cm–1, from which a periodic barrier to internal rotation has been calculated to be 346 cm–1 (989 cal mol–1]. Infrared spectra (3500-50 cm–1] of the gas and solid and the Raman spectra (3500-100 cm–1) of the gas, liquid, and solid are reported. Utilizing previously reported rotational constants for three isotopic species,rostructural parameters have been determined for the heavy-atom skeleton. The fundamental vibrational frequencies, barrier to internal rotation, and structural parameters that have been obtained experimentally are compared to those obtained from ab initio Hartree-Fock calculations employing 3-21G, 6-31G, and DZ basis sets and to the corresponding quantities for some similar molecules. |
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