title: Computational Study of the Rate Coefficients for the Reactions of NO2 with CH3NHNH, CH3NNH2, and CH2NHNH2.
abstract: The reactions of NO2 with cis-/trans-CH3NHNH, CH3NNH2 and CH2NHNH2 have been studied theoretically by quantum chemical calculations and steady-state unimolecular master equation analysis based on RRKM theory. The barrier heights for the roaming transition states between nitro (RNO2) and nitrite (RONO) isomerization reactions and those for the concerted HONO and HNO2 elimination reactions from RNO2 and RONO, affect the pressure dependences of the product-specific rate coefficients. At ambient temperature and pressure, the dominant product of the reactions of NO2 with cis-/trans-CH3NHNH and CH2NHNH2 would be expected to be HONO with trans-CH3NNH and CH2NNH2, respectively, whereas it is CH3N(NH2)NO2 for CH3NNH2 + NO2. The product-specific rate coefficients for the titled and related reactions on the same potential energy surfaces were proposed for kinetics modeling.
authors.affiliation: †Department of Micro-Nano Systems Engineering, Nagoya University, Chikusa-ku, Nagoya 464-8603, Japan.
authors.forename: Nozomu
authors.initials: N
authors.lastname: Kanno
authors.affiliation: ‡Japan Aerospace Exploration Agency, Ibaraki 305-8050, Japan.
authors.forename: Hiroumi
authors.initials: H
authors.lastname: Tani
authors.affiliation: ‡Japan Aerospace Exploration Agency, Ibaraki 305-8050, Japan.
authors.forename: Yu
authors.initials: Y
authors.lastname: Daimon
authors.affiliation: §Department of Aeronautics and Astronautics, The University of Tokyo, Tokyo 113-8656, Japan.
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Terashima
authors.affiliation: †Department of Micro-Nano Systems Engineering, Nagoya University, Chikusa-ku, Nagoya 464-8603, Japan.
authors.forename: Norihiko
authors.initials: N
authors.lastname: Yoshikawa
authors.affiliation: ∥Graduate School of Environment and Information Sciences, Yokohama National University, Kanagawa 240-8501, Japan.
authors.forename: Mitsuo
authors.initials: M
authors.lastname: Koshi