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Structures and vibrational spectra of CH3OCH2CH2OH: the hydrogen-bonded conformers
Journal of the Chemical Society, Faraday Transactions
Ab initio calculations at the MP2/6-31G* and MP2/6-31G*//6-31G* levels have been carried out for the monomer of 2-methoxyethanol (CH,OCH,CH,OH). The MP2/6-31G* results indicate that the two more stable conformers (tGg' and gGg') display intramolecular hydrogen bonds directed from the hydroxy H atom to one of the lone pairs of the ether 0 atom, and that the tGg' conformer is 6.3 kJ mol-' more stable than the gGg' conformer. As the MP2/6-31G* and MP2/6-3lG*//6-31G* calculations do not yielddoi:10.1039/ft9949000689 fatcat:ksz3tace3vfkpo5i5sqzb2qew4