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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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