MICROWAVE-SPECTRUM, CONFORMATION AND INTRAMOLECULAR HYDROGEN-BONDING OF 2-OXIRANEETHANOL

The microwave spectra of 2-oxiraneethanol and one deuterated species ( hydroxyl group) have been investigated in the 26.0-39.0 GHz spectral r egion at about 0-degrees-C. One conformer with a six-membered intramol ecular hydrogen bond formed between the hydrogen atom of the hydroxyl group and the oxygen atom of the oxirane ring has been assigned. This rotamer is estimated to be at least 2 kJ mol-1 more stable than any ot her rotameric form of the molecule. Ab initio computations have been m ade for three selected conformations at the 6-31G and MP2/6-31G* leve ls of theory.