Hydrogen bonds in alcohols:water complexes: A theoretical study about new intramolecular interactions via CHELPG and AIM calculations

The structures of the alcohols:water hydrogen complexes were fully optimized using B3LYP/ccp-VDZ calculations. We apply a set of criteria developed in terms of the CHELPG atomic charges and topological parameters of the atoms in molecules theory to evaluate the proton donor-acceptor behavior of the water molecule within the both ethanol:water and t-butanol:water complexes. The results show that the water molecule interacts simultaneously with the hydroxyl and the hydrogen atoms of the methyl groups in the ethanol and t-butanol, respectively.