The sol gel process that occurs in a mixture of titanium butoxide and concentrated hydrochloric acid was studied using density functional theory calculations. The effects of both the chloride anion and water on the crystallization were investigated, as the concentrated hydrochloric acid was believed to play an additional role in the process besides regulating the pH of the solution. Two isomeric 5-coordinate water adducts of Ti(OBu '')(3)Cl center dot H2O were found in the mixture.