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

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 IAIA, IBIB, and ICIC, heat capacities Cpo(T), entropies So(T)So(T), enthalpy increments Ho(T)−Ho(0)Ho(T)−Ho(0), and standard enthalpies of formation ΔfHo(T)ΔfHo(T) were calculated at the G3MP2B3 level of theory and presented for T=298.15 KT=298.15 K. A set of 7 reaction paths is characterized by means of enthalpies of reaction ΔrHo(298.15)ΔrHo(298.15).