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Cl-Initiated Photo-oxidation Studies of Methyl Valerate and Methyl Isovalerate under Tropospherically Relevant Conditions
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-03-23 , DOI: 10.1021/acs.jpca.9b10740 Revathy Kaipara 1 , B. Rajakumar 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-03-23 , DOI: 10.1021/acs.jpca.9b10740 Revathy Kaipara 1 , B. Rajakumar 1
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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 N2. The rate coefficients at 298 ± 2 K were measured to be kMV+Cl = (1.69 ± 0.40) × 10–10 cm3 molecule–1 s–1 and kMIV+Cl = (1.06 ± 0.23) × 10–10 cm3 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.
中文翻译：
对流层相关条件下戊二酸甲酯和异戊酸甲酯的Cl引发的光氧化研究
使用相对速率（RR）技术在268–363 K的温度范围和760 Torr的N 2下，研究了戊酸甲酯（MV）和异戊酸甲酯（MIV）反应的速率系数。在298±2 K处的速率系数经测量为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。为了理解实验测得的速率系数，在200–200℃的温度范围内，以CCSD（T）/ cc-pVTZ // BHandHLYP / 6-311 + G（d，p）的理论水平计算了标题反应的动力学参数。使用规范变分过渡（CVT）状态理论结合小曲率隧穿（SCT）校正和内插单点能量（ISPE）方法得出的400K。另外，基于分析产物提出了降解机理。此外，为进一步了解这些分子在对流层中的大气命运，计算了大气寿命，辐射强迫（RF）和全球变暖潜势（GWP）。
更新日期：2020-03-24
中文翻译：
对流层相关条件下戊二酸甲酯和异戊酸甲酯的Cl引发的光氧化研究
使用相对速率（RR）技术在268–363 K的温度范围和760 Torr的N 2下，研究了戊酸甲酯（MV）和异戊酸甲酯（MIV）反应的速率系数。在298±2 K处的速率系数经测量为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。为了理解实验测得的速率系数，在200–200℃的温度范围内，以CCSD（T）/ cc-pVTZ // BHandHLYP / 6-311 + G（d，p）的理论水平计算了标题反应的动力学参数。使用规范变分过渡（CVT）状态理论结合小曲率隧穿（SCT）校正和内插单点能量（ISPE）方法得出的400K。另外，基于分析产物提出了降解机理。此外，为进一步了解这些分子在对流层中的大气命运，计算了大气寿命，辐射强迫（RF）和全球变暖潜势（GWP）。
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