A theoretical study of CH3ONO + H reaction

作者：Wang De Quan; Li Yan; Huang Xu Ri^*; Liu Hui Ling; Sun Chia Chung

来源：Journal of Molecular Structure (Theochem), 2009, 904(1-3): 7-13.

DOI：10.1016/j.theochem.2009.02.027

• Theoretical calculations
• Reaction mechanism
• Potential energy surface (PES)
• CH3ONO
• H

A detailed theoretical study is performed at the UMP2/6-311++G(d,p) and CCSD(T)/aug-cc-pVTZ (single-point) levels in order to explore the mechanism of the reaction between cis-CH3ONO/trans-CH3ONO and H. For cis-CH3ONO + H reaction, six products are obtained. P-1 (CH3OH + NO), and P-6(CH3O + HNO) are the most feasible products, P-3 (CH3 + trans-HONO), P-4 (CH3 + cis-HONO), and P-5 (cis-CH2ONO + H-2) are the second feasible products, followed by the least feasible product P-2 (CH4 + ONO). For trans-CH3ONO + H reaction, five dissociation products are obtained. P-1 (CH3OH + NO), P-6 (CH3O + HNO), and P-7 (trans-CH2ONO + H-2) are the most feasible products, the lesser followed competitive product is P-4 (CH3 + cis-HONO), while P-2 (CH4 + ONO) is even much less feasible. Our theoretical results are in consistent with the available experiments. Because the rate-determining transition states involved in the feasible pathways lie above the reactant R, the title reactions may be important at higher temperatures. The present paper may be helpful for modeling of methyl nitrite-hydrogen combustion chemistry.

• 出版日期2009-6-30
• 单位吉林大学