...
  • 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 >An Exprimental and Computational Study on the CI Atom Initiated Photo-Oxidization Reactions of Butenes in the Gas Phase
【24h】

An Exprimental and Computational Study on the CI Atom Initiated Photo-Oxidization Reactions of Butenes in the Gas Phase

机译：对气相中丁烯光氧化反应的实验和计算研究

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

Temperature-dependent rate coefficients for the reactions of Cl atoms with trans-2-butene and isobutene were measured over the temperature range of 263-363 K using relative rate technique with reference to 1,3-butadiene, isoprene, and 1-pentene. The measured rate coefficients for the reactions of Cl atoms with isobutene and trans-2-butene are k(R1)(298K)= (3.43 +/- 0.11) x 10(-10) and k(R2)(2928K) = (3.20 +/- 0.04) X 10(-10) cm(3) molecule(-1) s(-1), respectively, at 298 K and 760 torr. Measured rate coefficients were used to fit the Arrhenius equations, which are obtained to be k(R1-Exp)(269-363K) = (4.99 +/- 0.42) X 10(-11) exp[584 +/- 26)/T] and k(R2-Exp)(269-363K) = (1.11 +/- 0.3) X 10(-10) exp[(291 88)/T] cm(3) molecule(-1) s(-1) for isobutene and trans-2-butene, respectively. To understand the reaction mechanism, estimate the contribution of each reaction site, and to complement,our experimental results, computational studies were also performed. Canonical variational transition state theory with small curvature tunneling in combination with MP2/6-31G(d), MP2/6-31G(d,p), MP2/6-31+G(d,p), CCSD(T)/cc-pvdz, and QCISD(T)/cc-pvdz level of theories were used to calculate the temperature-dependent rate coefficients over the temperature range of 200-400 K. The effective lifetimes, thermodynamic parameters, and atmospheric implications of the test molecules were also estimated.
机译：使用相对速率技术在参照量的1,3-丁二烯，异戊二烯和1-戊烯的温度范围内测量与反式-2-丁烯和异丁烯的Cl原子反应的温度依赖性速率系数在263-363k的温度范围内测量。用异丁烯和反式-2-丁烯的Cl原子反应的测量速率系数是K（R1）（298K）=（3.43 +/- 0.11）×10（-10）和K（R2）（2928K）=（ 3.20 +/- 0.04）×10（-10）cm（3）分子（-1）分子（-1）s（-1），分别为298k和760托。测量的速率系数用于拟合Arrhenius方程，其获得为K（R1-EXP）（269-363K）=（4.99 +/- 0.42）×10（-11）exp [584 +/- 26）/ T]和K（R2-EXP）（269-363K）=（1.11 +/- 0.3）×10（-10）exp [（291 88）/ t] cm（3）分子（-1）s（-1 ）分别用于异丁烯和反式-2-丁烯。为了了解反应机制，估计每个反应部位的贡献，以及补充，我们的实验结果也进行了计算研究。具有小曲率隧穿与MP2 / 6-31G（D），MP2 / 6-31G（D，P），MP2 / 6-31 + G（D，P），CCSD（T）/的规范变分过渡状态理论CC-PVDZ和QCISD（T）/ CC-PVDZ水平用于计算200-400 K温度范围内的温度依赖性速率系数。测试分子的有效寿命，热力学参数和大气意义也估计。

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