Thermochemical properties of stable intermediates and derived radicals for the gas-phase formation of 1,3,6,8- and 1,3,7,9-tetrachlorodibenzo- p-dioxins from 2,4,6-trichlorophenol: A computational G3MP2B3 study

Abstract

For a set of 7 selected stable intermediates and derived radicals for the formation of 1,3,6,8- and 1,3,7,9-tetrachlorodibenzo- p-dioxins from 2,4,6-trichlorophenol, energy minimum structures, total atomic spin densities ρ, harmonic vibrational wavenumbers ν ˜ , principal moments of inertia I A , I B , and I C , heat capacities C p o ( T ) , entropies S o ( T ) , enthalpy increments H o ( T ) − H o ( 0 ) , and standard enthalpies of formation Δ f H o ( T ) were calculated at the G3MP2B3 level of theory and presented for T = 298.15 K . A set of 7 reaction paths is characterized by means of enthalpies of reaction Δ r H o ( 298.15 ) .