Abstract

GOMEZ, N.D.; CODNIA, J.; AZCARATE, M.L.  and  COBOS, C.J.. Minimum energy paths for the reactions of the CCl₂ radical with O₂( Σ-_g ³ ) and O₂(¹Δ _g). An. AFA [online]. 2019, vol.30, n.1, pp.01-05. ISSN 0327-358X.

The potential energy surfaces of the reactions CCl₂ + O₂(³Σ-_g) and CCl₂ + O₂(¹Δ_g) were investigated by quantumchemical calculations. The geometry and energy of the reactants, intermediates and products were characterized employing different formulations of the density functional theory (DFT), with the Pople's basis set 6-311+G(3df). The mean value of the barrier height for the reaction CCl₂ + O₂(³Σ-_g) is ΔE₀ # = (7,1 ± 2,7) kcal mol^-1, and the reaction of the CCl₂ with O₂(¹Δ_g) proceeds without a barrier. A crossing region of the triplet and singlet potential energy surfaces was found.

Keywords : CCl₂; CHCl₃; C2Cl₄; quantum chemical calculations; density functional theory.

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