Hydroxyl‐initiated oxidation processes of phenylenediamines treated by the atmospheric plasma: A theoretical study in gas phase.

The low temperature atmospheric plasma are kinds of advanced oxidation processes (AOPs) reactors and have potential applications on gas cleaning and water treatment; however, the underlying reaction mechanisms of organic compounds degradation are not well understood. In this study, the gas phase multistep OH‐initiated dehydrogenations of p‐, m‐, and o‐phenylenediamine with C2h, C2, and C2 point groups were investigated using density functional theory. Intrinsic reaction calculations were performed for transition states at the M062X/Def2TZVPP level of theory. The distinct directed graphs of the predominant pathways are presented to elucidate the dehydrogenation processes of three isomers of phenylenediamines. The information reported in this paper reveals the AOPs of phenylenediamines. [ABSTRACT FROM AUTHOR]