(1) Department of Physical Chemistry, University of Plovdiv Paisij Hilendarski, 4000 Plovdiv, Bulgaria
Abstract:
Summary. Several possible hydrogen-bonded complexes between the tautomeric forms of acetylacetone and methanol were studied by ab initio methods using 6-311G** and D95** basis functions at the HF and DFT (B3LYP) levels of theory. The calculations were carried out for isolated molecules and solvent assisted complexes by means of the isodensity polarized model (IPCM). The theoretical frequencies were compared with the experimental IR spectrum of an equimolar mixture of acetylacetone and methanol. It was proved that the most stable H-bonded complex acetylacetone–methanol is formed between O-bonded methanol- and the enol molecule.