Chemistry, Physical
; Physics, Atomic, Molecular & Chemical
WOS研究方向:
Chemistry
; Physics
英文摘要:
The kinetics and mechanism of H-abstraction reaction between CF3CH2OCH2CF3 and Cl atoms are studied in the temperature range of 250-1000 K using CCSD(T)//BHandHLY/6-311 + + G(d, p) method and canonical variational transition state theory (CVT). Two potential pathways are observed for H-abstraction reaction and one of them is the predominant channel over the whole temperature range. IRC calculation reveals an indirect reaction process through the formation of pre- and post-reaction complexes. The calculated rate coefficient k(Cl) = 6.95 x 10(-13) cm(3) molecule(-1) s(-1) is in good agreement with the experimental results. Reaction with Cl atoms may constitute a significant sink in the marine boundary layer.
North Eastern Hill Univ, Dept Chem, Shillong 793022, Meghalaya, India
Recommended Citation:
Lily, Makroni,Baidya, Bidisha,Chandra, Asit K.. Dual level direct dynamics study of gas phase reaction of CF3CH2OCH2CF3 with Cl atoms and atmospheric degradation of CF3CH2OCH2CF3[J]. CHEMICAL PHYSICS LETTERS,2019-01-01,721:141-148