Ab initio study of the barriers to methyl torsion and torsional frequencies of acetyl molecules |
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Authors: | Bell Stephen |
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Institution: | Faculty of Life Sciences, Carnelley Building, University of Dundee, Dundee DD14HN, Scotland, UK. s.bell@dundee.ac.uk |
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Abstract: | A wide range of ab initio and hybrid density functional methods and basis sets have been employed to calculate the barriers to methyl internal rotation in a range of molecules with the acetyl moiety. Comparison is made of the computed torsional frequency with the experimental torsional frequency, nu(obs), for each molecule. With the MP2/6-311+G(3df,2p) combination of method and basis set, the agreement is better than 4 cm-1 for most of the molecules, where nu(obs) or the V3 barrier is well-determined experimentally. |
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