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Understanding the Initial Decomposition Pathways of the n-Alkane/Nitroalkane Binary Mixture




作者: Guan, Yulei; Zhang, Ying; Yi, Chunhai; Yang, Bolun
发表/完成日期: 2013-08-16
期刊名称: CHINESE JOURNAL OF CHEMISTRY
期卷: 31(8)
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论文简介
Addition of nitroalkanes into n-alkanes can lower the activation barriers of free-radical production and accelerate the decomposition of n-alkanes at relatively low temperatures. Four initial decomposition mechanisms of the n-butane/nitroethane binary mixture were proposed for the promoting effect and considered theoretically at the B3LYP, BB1K, BMK, MPW1K, and M06-2X levels with MG3S basis set. Energetics above was compared to high-level CBS-QB3 and G4 calculations. Calculated results confirm the feasibility of the four initial decomposition pathways: (I) the CNO2 bond rupture of nitroethane to produce ethyl and center dot NO2, (II) HONO elimination from nitroethane followed by decomposition to center dot OH and center dot NO, (III) rearrangement of nitroethane to ethyl nitrite which further dissociates into CH3CH2O center dot and center dot NO, and (IV) direct hydrogen-abstraction of nitroethane with n-butane.
IDS 号: 262MC