论文名称： Understanding the Initial Decomposition Pathways of the n-Alkane/Nitroalkane Binary Mixture
作者： Guan, Yulei; Zhang, Ying; Yi, Chunhai; Yang, Bolun
来源出版物： CHINESE JOURNAL OF CHEMISTRY
年卷期页： 2013,31(8):1087-1094
收录类型： SCI:262MC,WOS:000327738500020
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 ·NO2, (II) HONO elimination from nitroethane followed by decomposition to ·OH and ·NO, (III) rearrangement of nitroethane to ethyl nitrite which further dissociates into CH3CH2O· and ·NO, and (IV) direct hydrogen-abstraction of nitroethane with n-butane.
原文链接： Understanding the Initial Decomposition Pathways of the n-Alkane/Nitroalkane Binary Mixture