Computational Study of the Rate Coefficients for the Reactions of NO2 with CH3NHNH, CH3NNH2, and CH2NHNH2

被引：13

作者：

Kanno, Nozomu ^{[1
]}

Tani, Hiroumi ^{[2
]}

Daimon, Yu ^{[2
]}

Terashima, Hiroshi ^{[3
]}

Yoshikawa, Norihiko ^{[1
]}

Koshi, Mitsuo ^{[4
]}

机构：

[1] Nagoya Univ, Dept Micronano Syst Engn, Chikusa Ku, Nagoya, Aichi 4648603, Japan

[2] Japan Aerosp Explorat Agcy, Ibaraki 3058050, Japan

[3] Univ Tokyo, Dept Aeronaut & Astronaut, Tokyo 1138656, Japan

[4] Yokohama Natl Univ, Grad Sch Environm & Informat Sci, Yokohama, Kanagawa 2408501, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2015年 / 119卷 / 28期

关键词：

HYPERGOLIC IGNITION; DECOMPOSITION; ABSTRACTION; KINETICS; STATES;

D O I：

10.1021/acs.jpca.5b00987

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：7659 / 7667

页数：9

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