Quantum chemistry studies of the NH2NO–H2O2 complexes

Hydrogen peroxide (HP) is a byproduct of several methabolic reactions including the conversion of hypoxanthine to xanthine [i]. The recent findings suggest that any biological effects of HP in aqueous solution are actually mediated by hydrogen bonded complexes of HP and other compounds found in biochemical system. The nitrosamines constitute a family of potent carcinogens, which are formed readily from a diverse set of nitrogen compounds and nitrite or its derivatives [2,3]. In this work, the hydrogen bonding of 1:1 complexes formed between parent nitrosamine, NH2NO (NA), and HP have completely investigated using at different levels of theory.In addition, natural bond orbital (NBO) analysis and the Bader’s quantum theory of atoms in molecules (QTAIM) have been employed to elucidate the interaction characteristics of the NA–HP complexes.