{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["10(44)"],"submitter":["Zhang Y"],"pubmed_abstract":["The reaction between CFCl<sub>2</sub>CH<sub>2</sub>O<sub>2</sub> 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 CFCl<sub>2</sub>CH<sub>2</sub>O<sub>2</sub> to generate adduct IM1 (CFCl<sub>2</sub>CH<sub>2</sub>OOOCl), and then dissociation to final products P1 (CFCl<sub>2</sub>CHO + HO<sub>2</sub> + 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 (CFCl<sub>2</sub>CH<sub>"],"journal":["RSC advances"],"pagination":["26433-26442"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9055410"],"repository":["biostudies-literature"],"pubmed_title":["Theoretical investigation of the reaction mechanisms and kinetics of CFCl<sub>2</sub>CH<sub>2</sub>O<sub>2</sub> and ClO in the atmosphere."],"pmcid":["PMC9055410"],"pubmed_authors":["Zhang Y","He B"],"additional_accession":[]},"is_claimable":false,"name":"Theoretical investigation of the reaction mechanisms and kinetics of CFCl<sub>2</sub>CH<sub>2</sub>O<sub>2</sub> and ClO in the atmosphere.","description":"The reaction between CFCl<sub>2</sub>CH<sub>2</sub>O<sub>2</sub> 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 CFCl<sub>2</sub>CH<sub>2</sub>O<sub>2</sub> to generate adduct IM1 (CFCl<sub>2</sub>CH<sub>2</sub>OOOCl), and then dissociation to final products P1 (CFCl<sub>2</sub>CHO + HO<sub>2</sub> + 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 (CFCl<sub>2</sub>CH<sub>","dates":{"release":"2020-01-01T00:00:00Z","publication":"2020 Jul","modification":"2025-04-22T07:48:05.728Z","creation":"2025-04-05T22:16:49.439Z"},"accession":"S-EPMC9055410","cross_references":{"pubmed":["35519771"],"doi":["10.1039/d0ra04707d"]}}