The thermodynamic properties and molecular volumes （Vm） of 76 polychlorophenazines （PCPZs） have been calculated at the B3LYP/6-31G^＊ level by using density functional theory. The isodesmic reactions were designed...The thermodynamic properties and molecular volumes （Vm） of 76 polychlorophenazines （PCPZs） have been calculated at the B3LYP/6-31G^＊ level by using density functional theory. The isodesmic reactions were designed to calculate standard enthalpy of formation （△fH^θ） and standard free energy of formation （△fG^θ） of PCPZ congeners. According to the relative magnitude of their △fG^θ, the order of relative stability of PCPZ congeners was theoretically proposed. Comparing the results with those of polychlorinated dibenzo-p-dioxin （PCDD） isomers, it was found that S^θ, △fH^θ, △fG^θ, Vm and the order of relative stability of PCPZ congeners were quite similar to those of PCDDs.展开更多
基金supported by the National Natural Science Foundation of China (No. 20737001 and No. 20477018)
文摘The thermodynamic properties and molecular volumes （Vm） of 76 polychlorophenazines （PCPZs） have been calculated at the B3LYP/6-31G^＊ level by using density functional theory. The isodesmic reactions were designed to calculate standard enthalpy of formation （△fH^θ） and standard free energy of formation （△fG^θ） of PCPZ congeners. According to the relative magnitude of their △fG^θ, the order of relative stability of PCPZ congeners was theoretically proposed. Comparing the results with those of polychlorinated dibenzo-p-dioxin （PCDD） isomers, it was found that S^θ, △fH^θ, △fG^θ, Vm and the order of relative stability of PCPZ congeners were quite similar to those of PCDDs.
