Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2005-05-01

Ab initio study of the barriers to methyl torsion and torsional frequencies of acetyl molecules.

Stephen Bell

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 61(7) , 1471-7, (2005)

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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.