Theoretical study of the rotation barrier of hydrogen peroxide in hydrogen bonded structure of HOOH–H 2O complexes in gas and solution phase

Abstract

The rotation barrier of hydrogen peroxide in hydrogen bonded structure of HOOH–H 2O complexes have been completely investigated in the present study using density functional theory (B3LYP/6-311++g(2d,2p)) and ab initio (MP2 and HF/6-311++g(2d,2p)) methods. In gas phase, because of the effect of the hydrogen bond, the rotation barriers of HOOH in the complexes of HOOH and H 2O are larger than that of the monomer. In the solution phase, the solvent effects on the energies and geometries of the HOOH–H 2O complexes have also been investigated using self-consistent reaction-field (SCRF) calculations at the B3LYP/6-311++g(2d,2p) level. The results indicate that the polarity of the solvent has played an important role on the structures, relative stabilities and rotation barriers of different isomers.