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• Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction

  Publikacja

  • F. Shahsavar
  • E. Zahedi
  • A. Shiroudi
  • B. Chahkandi

  - JOURNAL OF MOLECULAR GRAPHICS & MODELLING - Rok 2023

  Density functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...

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• Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF2=CFCl) initiated by OH radicals

  Publikacja

  • S. S. Balsini
  • A. Shiroudi
  • F. Hatamjafari
  • E. Zahedi
  • K. Pourshamsian
  • A. R. Oliaey

  - PHYSICAL CHEMISTRY CHEMICAL PHYSICS - Rok 2023

  The atmospheric degradation of chlorotrifluoroethylene (CTFE) by OH˙ was investigated using density functional theory (DFT). The potential energy surfaces were also defined in terms of single-point energies derived from the linked cluster CCSD(T) theory. With an energy barrier of −2.62 to −0.99 kcal mol−1 using the M06-2x method, the negative temperature dependence was determined. The OH˙ attack on Cα and Cβ atoms (labeled pathways...

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