Night-time reaction of 2-chloroethyl methyl ether (CH3OCH2CH2Cl) initiated by NO3 radical: A theoretical insight

作者：Gour N K^*; Sarma P J; Mishra B K; Deka Ramesh Ch^*

来源：Computational and Theoretical Chemistry, 2017, 1110: 1-7.

DOI：10.1016/j.comptc.2017.03.042

• CH3OCH2CH2Cl
• NO3 radical
• GWPs
• Atmospheric lifetime
• Reaction channels

Night-time gas-phase reaction of CH3OCH2CH2Cl initiated by NO3 radical has been carried out using dual level of quantum methods. Optimization and frequency calculations are performed at hybrid density functional M06-2X/6-31+G(d,p) level of theory and energy calculations are further refined at CCSD (T)/6-311++G(d,p) level of theory. All the stationary points (both minima and saddle points) have been located and characterized on the potential energy surfaces. The result shows that H-atom abstraction from the -OCH2 site of CH3OCH2CH2Cl initiated by NO3 radical is thermodynamically and kinetically more favorable reaction pathways than other reaction channels. The atmospheric lifetime, radiative efficiency and global warming potentials (GWPs) have also been reported in this work.

• 出版日期2017-6-15