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. (c) 2006 Elsevier B.V. All rights reserved.