Wyniki wyszukiwania dla: POCP

• Chemical investigation on the mechanism and kinetics of the atmospheric degradation reaction of Trichlorofluoroethene by OH⋅ and Its subsequent fate in the presence of O2/NOx

  Publikacja

  • A. Shiroudi
  • J. Czub
  • M. Altarawneh

  - CHEMPHYSCHEM - Rok 2024

  The M06-2X/6-311++G(d,p) level of theory was used to examine the degradation of Trichlorofluoroethene (TCFE) initiated by OH⋅ radicals. Additionally, the coupled-cluster single-double with triple perturbative [CCSD(T)] method was employed to refine the single-point energies using the complete basis set extrapolation approach. The results indicated that OH-addition is the dominant pathway. OH⋅ adds to both the C1 and C2 carbons,...

  Pełny tekst do pobrania w serwisie zewnętrznym