DFT study on aerial degradation of product radicals derived from the reaction of 1H–Heptafluorocyclopentene (cyc‐CF2CF2CF2CF = CH − ) with OH radical

• Aerial oxidation of primary product radicals are studied which obtain from cyc‐CF 2 CF 2 CF 2 CF = CH− + OH radical reaction. • Density functional theory (DFT) are applied using M11 functional along with 6–311++G(d,p) basis set. • Reaction mechanism and thermochemistry are determined for all reaction steps. • All reaction pathways are explored on potential energy surface diagram. • COF 2 , CHO-CFO and CHO-CF 2 CF 2 CF 2 CFO compounds are identified as the end degradation product. In this manuscript, aerial oxidation of primary product radicals has been studied which are obtained from the reaction of cyc‐CF 2 CF 2 CF 2 CF = CH − with • OH. Geometry optimization and frequency calculations of all species were performed using M11 functional along with 6–311++G(d,p) basis set. We have explored all reaction species including transition states on the potential energy surface (PES) diagram. In addition to this, we have also determined the thermochemistry (i.e. Δ r H 0 and Δ r G 0 ) of all the successive reaction steps involved in the reaction. From PES and thermochemistry results, it has been found that COF 2, CHO-CFO and CHO-CF 2 CF 2 CF 2 CFO are the end degradation product.