Theoretical insight into OH- and Cl-initiated oxidation of CF3OCH(CF3)2 and CF3OCF2CF2H &fate of CF3OC(X•)(CF3)2 and CF3OCF2CF2X• radicals (X=O, O2).
Ontology highlight
ABSTRACT: In this study, the mechanistic and kinetic analysis for reactions of CF3OCH(CF3)2 and CF3OCF2CF2H with OH radicals and Cl atoms have been performed at the CCSD(T)//B3LYP/6-311++G(d,p) level. Kinetic isotope effects for reactions CF3OCH(CF3)2/CF3OCD(CF3)2 and CF3OCF2CF2H/CF3OCF2CF2D with OH and Cl were estimated so as to provide the theoretical estimation for future laboratory investigation. All rate constants, computed by canonical variational transition state theory (CVT) with the small-curvature tunneling correction (SCT), are in reasonable agreement with the limited experimental data. Standar
SUBMITTER: Bai FY
PROVIDER: S-EPMC5220334 | biostudies-literature | 2017 Jan
REPOSITORIES: biostudies-literature
ACCESS DATA
