Affiliation:
1. College of Science Donghua University Shanghai 201620 People's Republic of China
2. Member of Magnetic Confinement Fusion Research Center Ministry of Education of the People's Republic of China Shanghai 201620 People's Republic of China
3. School of Physics and Astronomy Shanghai Jiao Tong University Shanghai 200240 People's Republic of China
Abstract
AbstractThe 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.
Funder
National Natural Science Foundation of China
Natural Science Foundation of Shanghai
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Cited by
1 articles.
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