Ways of Para-Pyridyl Interaction with Molecular Oxygen: Theoretical Study
A. S. Savchenkova1, A. M. Golenko1, I. V. Chechet1, S. S. Matveev1, S. G. Matveev1, A. A. Konnov2, A. M. Mebel3
1Samara State Aerospace University, Samara, Russia
2Lund University, Lund, Sweden
3Florida International University, Florida, USA
Keywords: pyridyl, quantum-chemical calculation, interaction with O
Abstract
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, 1λ2-pyrrole, and 1λ3,4-oxazine.
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