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

In this manuscript, aerial oxidation of primary product radicals has been studied which are obtained from the reaction of cyc-CF2CF2CF2CF = CH -with center dot 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. Delta rH0 and Delta rG0) of all the successive reaction steps involved in the reaction. From PES and thermochemistry results, it has been found that COF2, CHO-CFO and CHO-CF2CF2CF2CFO are the end degradation product.

Automated summary

In this study, the aerial oxidation of primary product radicals obtained from the reaction of cyc-CF2CF2CF2CF = CH -with center dot OH is investigated. Geometry optimization and frequency calculations are performed to determine the structure of all species, and the potential energy surface is explored including transition states. Thermochemistry calculations are also carried out to determine the heat of reaction for each step. The results reveal that COF2, CHO-CFO, and CHO-CF2CF2CF2CFO are the end degradation products.