Complexes pairing aliphatic amines with hydroxyl and hydroperoxyl radicals: A computational study

Quantum calculations are used to analyze the nature and strength of binding of complexes pairing aliphatic amines with the HO and HOO radicals, with particular emphasis on the comparison of HO with HOO. MP2/6-311++G(3df, 3pd) binding energies vary from 28 kJ/mol for CH3NH2⋯HO to a maximum of 56 kJ/mol for (CH3)2NH⋯HOO.