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Kinetics and mechanisms of gas phase reactions of hexenols with ozone
Lin, Xiaoxiao1; Ma, Qiao1,3; Yang, Chengqiang1,2; Tang, Xiaofeng1; Zhao, Weixiong1; Hu, Changjin1; Gu, Xuejun1; Fang, Bo1; Gai, Yanbo1; Zhang, Weijun1,2
2016
发表期刊RSC ADVANCES
摘要An absolute kinetic study is reported for the reactions of O-3 with a series of C6 hexenols, (Z)-2-hexen-1-ol, (Z)-3-hexen-1-ol, (Z)-4-hexen-1-ol, (E)-2-hexen-1-ol, (E)-3-hexen-1-ol, and (E)-4-hexen-1-ol. At 298 K and atmospheric pressure, the rate constants (in units of 10(-17) cm(3) molecule(-1) s(-1)) were measured to be 7.44 +/- 1.03, 5.47 +/- 0.71, 7.09 +/- 0.91, 16.6 +/- 2.2, 6.19 +/- 0.72 and 10.5 +/- 1.4, respectively. To gain a deeper insight into the reactivity and mechanism, theoretical calculations were also performed for the title reactions with the methods of density functional theory (DFT) and transition-state theory (TST). The geometries, energies, and harmonic vibrational frequencies of each stationary point were obtained at the BH&HLYP/6-31+G(d,p) level of theory. The calculated rate constants are in good agreement with the experimental data, and the reactivity of hexenols with O-3 shows a strong dependence on their chemical structure based on the theoretical results. Finally, lifetimes of the C6 hexenols, with respect to their reactions with some important atmospheric oxidants such as O-3, OH and NO3 radicals, have also been discussed in the article.
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1039/c6ra17107a
关键词[WOS]VOLATILE ORGANIC-COMPOUNDS ; RATE CONSTANTS ; RATE COEFFICIENTS ; ATMOSPHERIC CONDITIONS ; UNSATURATED ALCOHOLS ; COMPOUND EMISSIONS ; OH RADICALS ; 298 K ; (Z)-3-HEXEN-1-OL ; CHEMISTRY
收录类别SCI
语种英语
项目资助者National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; National Natural Science Foundation of China(91544228 ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; Presidential Foundation of Hefei Institutes of Physical Science, Chinese Academy of Sciences(YZJJ201508) ; 21307137 ; 21307137 ; 21307137 ; 21307137 ; 21307137 ; 21307137 ; 21307137 ; 21307137 ; 21307137 ; 21307137 ; 21307137 ; 21307137 ; 21307137 ; 21307137 ; 21307137 ; 21307137 ; 41575125 ; 41575125 ; 41575125 ; 41575125 ; 41575125 ; 41575125 ; 41575125 ; 41575125 ; 41575125 ; 41575125 ; 41575125 ; 41575125 ; 41575125 ; 41575125 ; 41575125 ; 41575125 ; 41375127 ; 41375127 ; 41375127 ; 41375127 ; 41375127 ; 41375127 ; 41375127 ; 41375127 ; 41375127 ; 41375127 ; 41375127 ; 41375127 ; 41375127 ; 41375127 ; 41375127 ; 41375127 ; 41375147 ; 41375147 ; 41375147 ; 41375147 ; 41375147 ; 41375147 ; 41375147 ; 41375147 ; 41375147 ; 41375147 ; 41375147 ; 41375147 ; 41375147 ; 41375147 ; 41375147 ; 41375147 ; 41575126) ; 41575126) ; 41575126) ; 41575126) ; 41575126) ; 41575126) ; 41575126) ; 41575126) ; 41575126) ; 41575126) ; 41575126) ; 41575126) ; 41575126) ; 41575126) ; 41575126) ; 41575126)
WOS研究方向Chemistry
WOS类目Chemistry, Multidisciplinary
WOS记录号WOS:000384129300010
引用统计
被引频次：8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.hfcas.ac.cn:8080/handle/334002/21542
专题中科院安徽光学精密机械研究所
作者单位1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, LabAtmospher Physicochem, Hefei 230031, Peoples R China
2.Univ Sci & Technol China, Sch Environm Sci & Optoelect Technol, Hefei 230026, Anhui, Peoples R China
3.Univ Sci & Technol China, Hefei 230026, Peoples R China
第一作者单位中科院安徽光学精密机械研究所
推荐引用方式
GB/T 7714		 Lin, Xiaoxiao,Ma, Qiao,Yang, Chengqiang,et al. Kinetics and mechanisms of gas phase reactions of hexenols with ozone[J]. RSC ADVANCES,2016,6(87):83573-83580.
APA Lin, Xiaoxiao.,Ma, Qiao.,Yang, Chengqiang.,Tang, Xiaofeng.,Zhao, Weixiong.,...&Zhang, Weijun.(2016).Kinetics and mechanisms of gas phase reactions of hexenols with ozone.RSC ADVANCES,6(87),83573-83580.
MLA Lin, Xiaoxiao,et al."Kinetics and mechanisms of gas phase reactions of hexenols with ozone".RSC ADVANCES 6.87(2016):83573-83580.
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