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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Cl-Initiated Photo-oxidation Studies of Methyl Valerate and Methyl Isovalerate under Tropospherically Relevant Conditions
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Cl-Initiated Photo-oxidation Studies of Methyl Valerate and Methyl Isovalerate under Tropospherically Relevant Conditions

机译：在对流相关条件下，CL-引发的甲基戊戊戊戊戊戊戊戊戊戊戊戊烷和甲基异戊二烯

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摘要

Rate coefficients for the reactions of methyl valerate (MV) and methyl isovalerate (MIV) were investigated using the relative rate (RR) technique in the temperature range of 268-363 K and at 760 Torr of N-2. The rate coefficients at 298 +/- 2 K were measured to be k(MV+Cl) = (1.69 +/- 0.40) x 10(-10) cm(3) molecule(-1) s(-1) and k(MIV+ Cl) = (1.06 +/- 0.23) x 10(-10) cm(3) molecule-(1) s(-1). To comprehend the experimentally measured rate coefficients, kinetic parameters for the title reactions were computed at the CCSD(T)/cc-pVTZ//BHandHLYP/6-311+G(d,p) level of theory over the temperature range of 200-400 K using canonical variational transition (CVT) state theory in conjunction with small curvature tunneling (SCT) corrections and the interpolated single-point energy (ISPE) method. Additionally, the degradation mechanisms were proposed based on the analyzed products. Moreover, to further understand the atmospheric fate of these molecules in the troposphere, atmospheric lifetimes, radiative forcings (RFs), and global warming potentials (GWPs) were calculated.
机译：使用相对速率（RR）技术在268-363k的温度范围和760托的N-2的相对速率（RR）技术中研究了甲基戊酯（MV）反应和甲基异戊酸甲基异戊酸（MIV）的速率系数。测量298 +/- 2k的速率系数为k（mv + cl）=（1.69 +/- 0.40）×10（-10）cm（3）分子（-1）s（-1）和k （MIV + Cl）=（1.06 +/- 0.23）×10（-10）cm（3）分子 - （1）S（-1）。要理解实验测量的速率系数，在CCSD（T）/ CC-PVTZ // BHANDHLYP / 6-311 + G（D，P）的理论上计算出标题反应的动力学参数在200- 200-的温度范围内400 k使用规范变分转换（CVT）状态理论与小曲率隧道（SCT）校正和内插单点能量（ISPE）方法结合。另外，基于分析的产物提出了降解机制。此外，为了进一步了解对流层，大气寿命，辐射强制（RFS）和全球变暖潜力（GWP）中这些分子的大气命运。

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