Abstract
Ab initio quantum-chemical calculations of the (CF3CO2H2+…3O2) and (CF3CO2−…3O2) complexes were performed by the MP2 method. It was found that these complexes were characterized by low complex formation energies, of 2.97 and 1.72 kcal/mol, respectively. According to the MP2(full)/6-311++G(d, p) calculation data, the bridge stabilization of oxygen by linking with both the CF3CO2H2+ cation and CF3CO2− anion is much more favorable energetically. A study of the potential energy surface of the joint molecular system (CF3CO2H2+…3O2…CF3CO2−) shows that proton experiences activationless transfer from the cation to the 3O2 molecule accompanied by electron transfer from the CF3COO− anion. An analysis of spin density distribution shows that two radicals are stabilized in the (CF3CO2….OOH….O=C(OH)CF3) complex in the triplet state observed on the potential energy surface.
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