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Temperature-Dependent Kinetics of the Reactions of Methyl-2-methyl Propionate and Methyl-2-methyl Butanoate with Cl Atoms under Tropospheric Conditions
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2020-07-28 , DOI: 10.1021/acsearthspacechem.0c00196 Revathy Kaipara 1 , B. Rajakumar 1
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2020-07-28 , DOI: 10.1021/acsearthspacechem.0c00196 Revathy Kaipara 1 , B. Rajakumar 1
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The relative rate technique coupled with gas chromatography (GC)–flame ionization detection was used to investigate the kinetics of the reaction of methyl-2-methyl propionate (M2MP) and methyl-2-methyl butanoate (M2MB) with the Cl atom between 268 and 363 K and at 760 Torr of N2 as a diluent gas. Temperature-dependent Arrhenius expressions were obtained as k268–363KM2MP+Cl = [(7.15 ± 1.16) × 10–12 exp((566 ± 50)/T)] cm3 molecule–1 s–1 and k268–363KM2MB+Cl = [(6.88 ± 0.80) × 10–12 exp((794 ± 125)/T)] cm3 molecule–1 s–1. The rate coefficients (in units of cm3 molecule–1 s–1) at 298 K were measured to be k298KM2MP+Cl = (4.61 ± 1.28) × 10–11 and k298KM2MB+Cl = (9.44 ± 1.90) × 10–11. In addition to this, the measured kinetics were also compared with the kinetics computed using the canonical variational transition state theory/small curvature tunneling /interpolated single-point energies method. The degradation mechanism was also postulated using GC–mass spectrometry and GC–infrared spectrometry as the analytical methods. Furthermore, the atmospheric lifetimes of the test molecules were estimated and are presented in this article.
中文翻译：
对流层条件下丙酸-2-甲酯和丁酸-2-甲酯与Cl原子反应的动力学
相对速率技术结合气相色谱法（GC）-火焰电离检测用于研究2-甲基丙酸甲酯（M2MP）和-2-甲基丁酸甲酯（M2MB）与268之间的Cl原子反应的动力学和363 K以及在760 Torr的N 2下作为稀释气体。温度依赖性的Arrhenius表达式为k 268–363K M2MP + Cl = [（7.15±1.16）×10 –12 exp（（566±50）/ T）] cm 3分子–1 s –1和k 268–363K M2MB + Cl = [（6.88±0.80）×10 –12 exp（（794±125）/ T）] cm 3分子–1 s –1。在298 K时测得的速率系数（以cm 3分子–1 s –1为单位）为k 298K M2MP + Cl =（4.61±1.28）×10 –11和k 298K M2MB + Cl =（9.44±1.90） ×10 –11。除此之外，还将测量的动力学与使用规范变分过渡态理论/小曲率隧穿/内插单点能量法计算的动力学进行了比较。还使用GC-质谱和GC-红外光谱作为分析方法推测了降解机理。此外，估计了测试分子的大气寿命，并在本文中进行了介绍。
更新日期：2020-08-20
中文翻译：
对流层条件下丙酸-2-甲酯和丁酸-2-甲酯与Cl原子反应的动力学
相对速率技术结合气相色谱法（GC）-火焰电离检测用于研究2-甲基丙酸甲酯（M2MP）和-2-甲基丁酸甲酯（M2MB）与268之间的Cl原子反应的动力学和363 K以及在760 Torr的N 2下作为稀释气体。温度依赖性的Arrhenius表达式为k 268–363K M2MP + Cl = [（7.15±1.16）×10 –12 exp（（566±50）/ T）] cm 3分子–1 s –1和k 268–363K M2MB + Cl = [（6.88±0.80）×10 –12 exp（（794±125）/ T）] cm 3分子–1 s –1。在298 K时测得的速率系数（以cm 3分子–1 s –1为单位）为k 298K M2MP + Cl =（4.61±1.28）×10 –11和k 298K M2MB + Cl =（9.44±1.90） ×10 –11。除此之外，还将测量的动力学与使用规范变分过渡态理论/小曲率隧穿/内插单点能量法计算的动力学进行了比较。还使用GC-质谱和GC-红外光谱作为分析方法推测了降解机理。此外，估计了测试分子的大气寿命，并在本文中进行了介绍。
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