Molecular aggregation in neat 2-methoxyethanol and in 2-methoxyethanol/acrylamide solutions -: A study by Raman spectroscopy and ab initio calculations

Ab initio harmonic B3LYP/6-31G(*) derived force fields were used to perform normal mode analysis for the most stable monomers and dimmers of neat 2-methoxyethanol (ethyleneglycol methyl ether) and of 2-methoxyethanol/acrylamide solutions. An interpretation of the Raman spectra for the neat 2-methoxyethanol and its solutions with acrylamide were analysed and associated to the monomeric and dimeric species intermolecular interactions either in the neat compound or in the mixtures with acrylamide in terms of intra- and intermolecular hydrogen-bonded and steric effects. (C) 2006 Elsevier B.V. All rights reserved.