Existence of hydroperoxy and hydrogen peroxide radical complex (HO2·H2O2)

In this work, the structure, the vibrational spectrum and binding energy of HO2·H2O2 radical complexes are predicted for the first time using ab initio molecular orbital methods. Two equilibrium structures of the HO2·H2O2 radical complexes have been determined, structure 1 is a six-membered ring with two distorted hydrogen bonds, structure 2 is a five-membered ring with the other atoms in the H2O2 out of the plane. Theory predicts that the binding energy D0 of structures 1 and 2 is 5.3 and 4.67 kcal/mol, respectively, using CCSD(T) method.