Vibrational spectra of isopropyl alcohol interacting with metal oxides. A DFT study

Interaction of the 2-propanole molecule with metal oxides molecules of different basisity (Be6-point double bond; length half of m-dashO, Mg6-point double bond; length half of m-dashO, and Ca6-point double bond; length half of m-dashO) was studied at the DFT/B3LYP/6-311++G** level. The interaction begins due to formation of a relatively week hydrogen bond (OH⋯O6-point double bond; length half of m-dashMe) complex. Next, the hydrogen bond system is reorganized into much more stable complex stabilized by the ((H)O⋯Me6-point double bond; length half of m-dashO) interaction. Finally, the hydroxy metal 2-propanolate is formed and ca. 100 kcal/mol is released. The geometrical and IR spectroscopy features of the three systems of each of the three metal oxide molecule were discussed. The results demonstrate that decomposition reaction of the 2-propanole molecule over metal oxides of varied basicity is differentiated at its very early stage, i.e. at the introductory interaction between the alcohol and metal oxide.