Ways of para-pyridyl interaction with molecular oxygen: theoretical study

The formation of nitrogen oxides during combustion of coal or biofuel containing fuel-coupled nitrogen is an important environmental problem. As the simplest model system used to describe coal combustion, one can use a pyridyl molecule, which, on the one hand, has an aromatic structure and, on the other hand, contains a nitrogen atom in its structure. This paper describes a theoretical study of the reaction of para-pyridyl interaction with molecular oxygen. A surface of potential energy interaction of para-pyridyl interaction with molecular oxygen is constructed. The para-pyridyl radical barrierlessly attaches an oxygen molecule with formation of the PyOO radical, and then the reaction can follow one of three paths, leading to four possible products: 3H-pyrrole, HCO + HCN, 1$\lambda^2$-pyrrole, and 1$\lambda^3$,4-oxazine.