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-DIOXIN (cas 116889-70-4)s from 2,4,6-trichlorophenol: A computational G3MP2B3 study

Add time:08/18/2019    Source:sciencedirect.com

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 IA, IB, and IC, heat capacities Cpo(T), entropies So(T), enthalpy increments Ho(T)−Ho(0), and standard enthalpies of formation ΔfHo(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 ΔrHo(298.15).

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