skip to main content
Idioma:

Detailed quasiclassical dynamics of the F− + CH3Br reaction on an ab initio analytical potential energy surface

Tajti, Viktor ; Győri, Tibor ; Czakó, Gábor

The Journal of chemical physics, 2021-09, Vol.155 (12), p.124301-124301 [Periódico revisado por pares]

Melville: American Institute of Physics

Texto completo disponível

Citações Citado por
  • Título:
    Detailed quasiclassical dynamics of the F− + CH3Br reaction on an ab initio analytical potential energy surface
  • Autor: Tajti, Viktor ; Győri, Tibor ; Czakó, Gábor
  • Assuntos: Energy ; Forward scattering ; Internal energy ; Methyl bromide ; Pathways ; Potential energy ; Protons ; Retention ; Surface dynamics ; Zero point energy
  • É parte de: The Journal of chemical physics, 2021-09, Vol.155 (12), p.124301-124301
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: Dynamics and mechanisms of the F− + CH3Br(v = 0) → Br− + CH3F (SN2 via Walden inversion, front-side attack, and double inversion), F− + inverted-CH3Br (induced inversion), HF + CH2Br− (proton abstraction), and FH⋯Br− + 1CH2 reactions are investigated using a high-level global ab initio potential energy surface, the quasiclassical trajectory method, as well as non-standard configuration- and mode-specific analysis techniques. A vector-projection method is used to identify inversion and retention trajectories; then, a transition-state-attack-angle-based approach unambiguously separates the front-side attack and the double-inversion retention pathways. The Walden-inversion SN2 channel becomes direct rebound dominated with increasing collision energy as indicated by backward scattering, initial back-side attack preference, and the redshifting of product internal energy peaks in accord with CF stretching populations. In the minor retention and induced-inversion pathways, almost the entire available energy transfers into product rotation–vibration, and retention mainly proceeds with indirect, slow double inversion following induced inversion with about 50% probability. Proton abstraction is dominated by direct stripping (evidenced by forward scattering) with CH3-side initial attack preference, providing mainly vibrationally ground state products with significant zero-point energy violation.
  • Editor: Melville: American Institute of Physics
  • Idioma: Inglês
Voltar para lista de resultados

  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

Buscando em bases de dados remotas. Favor aguardar.