• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Kinetic and Mechanistic Investigation for the Gas-Phase Tropospheric Photo-oxidation Reactions of 2,2,2-Trifluoroethyl Acrylate with OH Radicals and CI Atoms
【24h】

Kinetic and Mechanistic Investigation for the Gas-Phase Tropospheric Photo-oxidation Reactions of 2,2,2-Trifluoroethyl Acrylate with OH Radicals and CI Atoms

机译：用OH基团和CI原子的2,2,2-三氟乙基丙烯酸酯的气相对流层光氧化反应的动力学和机械研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The photo -oxidation of 2,2,2-trifluoroethyl acrylate (TFEA) (CF12CHC(0)0CH2CF3) initiated by OH radicals and Cl atoms was investigated in tropospheric conditions using both e)q)erimental and computational methods. The kinetic measurements were carried out in the temperature range of 268-363 K using the relative rate method. The ate coefficients for the reaction of OH radicals with TFEA were measured relative to diethyl ether, ethylene, and acetaldehyde. The rate coefficients for the reaction of Cl atoms with TFEA were measured relative to propylene and ethylene. The rate coefficients for the reaction of TFEA with OH radicals and Cl atoms at 298 K were experimentally measured to be keKT - 298 K (1.41 0-31) X 10-11 cm3 molectlle-1 s-1 and keKxPz - 298 K (2.37 0.50) X 10-1 cm3 molecule -1 s-1, respectively. The deduced temperature -dependent Arrhenius expressions for the reactions of OH radicals and CI atoms with TFEA are k (268 - 363 = (9.82 1.37) x 10-12 exp. [(812 152)/T] cm3 molecule -1 s-1 and icff - (268 363 K) = (1.25 0.17) X 10-11 eV. [(862 85)/T] cni3 molecule -1 s-1, respectively. To complement our experiniental results, computational calculations were performed at CCSD(T)/cc-pAIDZ//114062X/6-31+G(d,p) and CCSD(T)/cc-pVEllZ// MP2/6-311+G(d,p) levels of theory, respectively, in combination with canonical variational transition-state theory (CVT) with small curvature tunneling (SCT) over the temperature range of 200-400 K. Furthermore, the degradation mechanisms initiated by OH radicals and Cl atoms were proposed for the titled reactions based on the qualitative analysis of the products in gas chromatography mass spectroinetry (GC MS) and gas ciiromatograiiiiy_infrared spectroscopy (GC-IR). Atmospheric implications, therinochemistry, and branching ratios for the titled reactions are discussed in detail in the paper
机译：使用OH基团和Cl原子引发的2,2,2-三氟乙基丙烯酸酯（TFEA）（CF12CHC（0）0CH2CF3）的光学 - 使用e）Q）防毒和计算方法在对流层条件下进行研究。使用相对速率法在268-363k的温度范围内进行动力学测量。相对于乙醚，乙烯和乙醛测量HOH自由基反应的ATE系数。相对于丙烯和乙烯测量Cl原子与TFEA反应的速率系数。实验测量TFEA与OH基团和Cl原子反应的速率系数为KEKT - 298K（1.41 0-31）×10 -11cm 3 molectlle-1s-1和Kekxpz - 298k（2.37 0.50）分别为0.50）×10-1cm3分子-1S-1。用于OH基团和CI原子的反应的推导的温度 - 依赖性Arhenius表达与TFEA的k（268-363 =（9.82 1.37）x 10-12 exp。[（812 152）/ t] cm3分子-1 s-1和ICFF - （268 363 k）=（1.25 0.17）x 10-11ev。[（862 85）/ t] CNI3分子-1 S-1。为了补充我们的经验结果，在CCSD进行计算计算（ t）/ cc-pailz // 114062x / 6-31 + g（d，p）和ccsd（t）/ cc-pvellz // mp2 / 6-311 + g（d，p）的理论水平分别在200-400k的温度范围内与小曲率隧道（SCT）组合的组合。此外，通过基于定性的标题反应提出了由OH基团和Cl原子引发的降解机制气相色谱质谱（GC MS）和气体CiiromatoGaiiy_infrARED光谱（GC-IR）中的产物分析。对标题反应的大气意义，治疗化学和分支比例在论文中详细讨论了

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号