Theoretical investigation of an atmospherically important reaction between methyl methacrylate and Cl atom: A mechanistic and kinetic approach

Biswas Partha

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Theoretical investigation of an atmospherically important reaction between methyl methacrylate and Cl atom: A mechanistic and kinetic approach

机译：甲基丙烯酸甲酯和Cl原子在大气上重要反应的理论研究：一种机理和动力学方法

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A theoretical investigation of the mechanism, kinetics and probable product analysis of the Cl-initiated oxidation reaction of methyl methacrylate (MMA) is presented in this paper. The major degradation pathway of MMA is the Cl-addition to the terminal carbon of the olefinic bond. Beside this, energetic and mechanism of other possible reaction pathways are discussed in detail. In addition, the mechanism for the secondary reactions in presence of O-2 and NO has also been presented. Cl-addition to the double bond takes place via formation of the pre-reactive complex as these reaction channel passes through negative activation barrier. Energetics and thermochemical analysis have been studied at the MP2 = Full/6-311++g(d,p) level of theory. The rate constant of the Cl-addition reaction has been calculated using conventional transition state theory (CTST) at 1 atm pressure and 250-350 K temperature range.

机译：本文对甲基丙烯酸甲酯（MMA）的Cl引发的氧化反应的机理，动力学和可能的产物分析进行了理论研究。 MMA的主要降解途径是在烯烃键的末端碳上加成Cl。除此之外，还详细讨论了其他可能的反应途径的能量和机理。此外，还提出了在O-2和NO存在下进行二级反应的机理。当这些反应通道通过负激活屏障时，通过预反应复合物的形成将Cl加到双键上。在MP2 = Full / 6-311 ++ g（d，p）的理论水平上研究了能量学和热化学分析。使用传统的过渡态理论（CTST）在1个大气压下和250-350 K的温度范围内计算了Cl加成反应的速率常数。

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《Journal of theoretical & computational chemistry》 |2015年第2期|共16页
作者
Biswas Partha;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Methyl methacrylate and OH radical; MP2(Full); thermochemistry; potential energy profile; rate coefficients;

机译：甲基丙烯酸甲酯和OH基;MP2（完全）;热化学;势能曲线;速率系数;

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Theoretical investigation of an atmospherically important reaction between methyl methacrylate and Cl atom: A mechanistic and kinetic approach

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