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Reactive nitrogen oxygen species (RNOS) implicate damage in biological systems, especially leading to inflammation, neurodegenerative and cardiovascular diseases, and cancer by altering the functions of biomolecules through the N-nitrosation and N-nitration reactions. The mechanisms of N-nitrosation and N-nitration reactions of ammonia and dimethylamine by RNOS, i.e., N2O3, N2O4, N2O5 and ONOOH, were investigated at the CBS-QB3 level of theory. The computational results indicate that the N-nitrosation reaction prefers a concerted mechanism, in which a H-abstraction and ON-addition occur simultaneously, whereas a stepwise mechanism (also called a free radical mechanism) is more favorable for most nitrating agents in the N-nitration reaction, where NO2 first abstracts a hydrogen atom from the nitrogen of amines and then the induced intermediate reacts with NO2 once more to form the nitration products. However, the concerted pathway is still a feasible process for some nitrating agents such as N2O5. In addition, the relationship between the structures of different RNOS and their nitrosating or nitrating abilities was also investigated.
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