Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF<sub>2</sub>CFCl) initiated by OH radicals
Saber Safari Balsini, Abolfazl Shiroudi, Farhad Hatamjafari, Ehsan Zahedi, Khalil Pourshamsian, Ahmad Reza Oliaey
Abstract
The atmospheric degradation mechanism kinetics of chlorotrifluoroethylene (CTFE), which is initiated by OH˙ and results in a variety of chemical oxidation products, were investigated using density functional theory (DFT) with the aug-cc-pVTZ basis set.
Topics & Concepts
ChlorotrifluoroethyleneRadicalKineticsChemistryDegradation (telecommunications)Reaction mechanismDensity functional theoryPhysical chemistryThermodynamicsComputational chemistryOrganic chemistryCatalysisCopolymerPhysicsTelecommunicationsPolymerComputer scienceQuantum mechanicsTetrafluoroethyleneAtmospheric chemistry and aerosolsAtmospheric Ozone and ClimateGas Dynamics and Kinetic Theory