Abstract
The conformational equilibrium of glycolamide has been investigated by free jet rotational absorption spectroscopy in the frequency range 60–78.3 GHz and density functional calculations (B3LYP/aug-cc-pVTZ). The spectra show two conformers having Cs symmetry, with the hydroxyl syn or anti with respect to the carbonyl group. Also the rotational spectra of two vibrational satellites of the lower energy syn conformer have been assigned (ωNH2, δC–C–O). From relative intensity and dipole moment measurements the energy difference between the vibrational ground states of the two conformers (Eanti − Esyn) has been estimated to be about 4 kJ mol−1, this value compares with the calculated one, ΔEDFT≈3 kJ mol−1. The nitrogen quadrupole coupling constants have been measured for both species: χaa=2.3 (2) and 1.7 (2) MHz, χbb − χcc=5.8 (1) and 5.6 (1) MHz for the syn and the anti conformer respectively.
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