Theoretical study on atmospheric gaseous reactions of glyoxal with sulfuric acid and ammonia

Nature or number of species in a transition state: the key role of catalytically active molecules in hydrogen transfer stages in atmospheric aldehyde reactions

“…To date, the focus of theoretical studies of the above processes occurring in atmospheric aerosols is the catalytic properties of various species in the reactions of ammonization and/or amination and hydration of atmospheric carbonyl compounds. 5–25 It is known that all reactions of hydration and ammonization/amination of carbonyl compounds include stages of hydrogen atom transfer. Quantum-chemical studies have shown that the simulation of these processes without accounting for water molecules leads to high energy barriers, which contradicts the conditions for the carrying out of these reactions at moderate temperatures and without a catalyst in solution.…”