Theoretical investigation of the reaction mechanisms and kinetics of CFCl₂CH₂O₂ and ClO in the atmosphere.

ABSTRACT: The reaction between CFCl₂CH₂O₂ radicals and ClO was studied using the B3LYP and CCSD(T) methods associated with the 6-311++G(d,p) and cc-pVTZ basis sets, and subsequently RRKM-TST theory was used to predict the thermal rate constants and product distributions. On the singlet PES, the dominant reaction is the addition of the ClO oxygen atom to the terminal-O of CFCl₂CH₂O₂ to generate adduct IM1 (CFCl₂CH₂OOOCl), and then dissociation to final products P1 (CFCl₂CHO + HO₂ + Cl) occurs. RRKM theory is employed to calculate the overall and individual rate constants over a wide range of temperatures and pressures. It is predicted that the collision-stabilized IM1 (CFCl₂CH

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC9055410 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature