Theoretical investigations on the kinetics of dimethoxymethane with peroxy radicals

被引：3
|
作者：
Kuzhanthaivelan, S. [1 ]
Rajakumar, B. [1 ]
机构：
[1] Indian Inst Technol, Dept Chem, Chennai 600036, Tamil Nadu, India
来源：
CHEMICAL PHYSICS LETTERS | 2020年 / 756卷 / 756期
关键词：
Dimethoxymethane; CH3OO center dot radical; HO2 center dot radical; Kinetics; G4; method; TRANSITION-STATE THEORY; CHEMICAL-REACTION RATES; EMISSION CHARACTERISTICS; AB-INITIO; OXIDATION; COMBUSTION; IGNITION; PYROLYSIS;
D O I：
10.1016/j.cplett.2020.137846
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The reaction kinetics of dimethoxymethane (DMM) towards H atom abstraction by hydroperoxy and methyl peroxy radicals were investigated using the G4 composite method. All the studied reactions were found to be endothermic and non-spontaneous in nature. Canonical Variational Transition State Theory in combination with Small Curvature Tunneling corrections were adopted to calculate the rate coefficients in the temperature range of 400-1500 K. The Arrhenius expressions for the reaction of DMM with CH3OO center dot and HO2 center dot radicals were obtained as k(total) = 1.50 x 10(-12) exp (-8159/T) and k(total) = 4.40 x 10(-12) exp (-7251/T) cm(3) molecule(-1) s(-1) respectively.
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页数：8
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