Mechanism for OH-Initiated Oxidation of n-Octane in the Presence of O2 and NO: A DFT Study
Density functional theory was used to study the mechanism for the OH-initiated atmospheric oxidation of n-octane in the presence of O2 and NO. The geometries and frequencies of the reactants, transition states, interme-diates, and products were calculated at the B3LYP/6-31G(d) level and single-point energy calculations were carried out with a large basis set, 6-311 +G(3df, 2p). All of the possible product channels have been studied, but only the main ones are reported. The main products obtained are hydroxynitrates and hydroxycarbonyls, which have relative low vapor pressure and are inclined to form secondary organic aerosol. The theoretical results were compared with the available experimental observations.Key-words n-octane, OH radical, reaction mechanism, atmospheric oxidation.
作 者： ZHAO Yan WANG Hui SUN Xiaomin ZHANG Qingzhu WANG Wenxing 作者单位： ZHAO Yan,SUN Xiaomin,ZHANG Qingzhu,WANG Wenxing(Environment Research Institute,Shandong University,Jinan,Shandong 250100,China)WANG Hui(Environment Science and Engineering Institute,Tsinghua University,Beijing 100080,China)
刊 名： 中国化学（英文版） SCI 英文刊名： CHINESE JOURNAL OF CHEMISTRY 年，卷(期)： 2009 27(2) 分类号： O6 关键词： n-octane OH radical reaction mechanism atmospheric oxidation