Theoretical studies of the complexes of iodine with methanol, ethanol, and acetone

The complexes of iodine with methanol, ethanol, and acetone were studied in order to obtain their spectra and geometries. Several possible orientations of I-I were examined to obtain the most stable geometries of the complexes by applying the intermediate neglect of differential overlap self-consistent field (INDO SCF) method and intermediate neglect of differential overlap self-consistent field (INDO SCF) and yielded two stable complexes for each alcohol and one for acetone. Each geometry optimization was followed by an INDO CI (configuration interaction) calculation of theoretical spectrum for comparison with that of the experiment. Excellent agreement between the experimental and the theoretical results further establish the existence of these complexes. The binding energy value of each of these complexes was calculated relative to the separated constituent molecules.