Two conformers of ethyl pivalate studied by microwave spectroscopy

The rotational spectra of two conformers of ethyl pivalate, (CH3)(3)C-COO-C2H5 have been recorded by molecular beam FT microwave spectroscopy. The analysis yielded a set of three rotational constants and five quartic centrifugal distortion constants for each conformer. The conformers were identified by comparing the experimental rotational constants with those obtained by ab initio calculations at MP2/6-311++G** level. One conformer has C-s symmetry, the other one forms a pair of enantiomers with C-1 symmetry. Additionally, the torsional potentials of the tert-butyl group and of the methyl groups were obtained by ab initio methods. (C) 2010 Elsevier Inc. All rights reserved.