Vibrational frequencies and structural determinations of tert-butylacetylene |
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Authors: | James O. Jensen |
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Affiliation: | US Army Edgewood Chemical and Biological Center, AMSSB-RRT-DP, 21010-5424, Aberdeen Proving Ground, MD, USA |
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Abstract: | The normal mode frequencies and corresponding vibrational assignments of tert-butylacetylene (TBA) are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of the nine types of motion (C---C stretch, CC stretch, C---H stretch, C---C---C bend, CC---C bend, CC---H bend, H---C---H bend, CH3 rock, and CH3 twist) utilizing the C3v symmetry of the molecule. Calculations were performed at the Hartree–Fock, B3LYP, and MP2 levels of theory using the standard 6-311G** basis. Theoretical results were successfully compared against available experimental data. |
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Keywords: | Tert-butylacetylene Hartree–Fock Vibrational frequencies |
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