Comparative Study on Thermodynamic Properties and Stabilities of Polychloro-phenazines and Polychlorinated Dibenzo-p-dioxin  

作　　者：韦晓燕 高树梅 刘辉 王遵尧 王汇 王连生 

机构地区：[1]School of Biological and Chemical Engineering, Jiaxing University [2]Department of Environment, Nanjing University

出　　处：《Chinese Journal of Structural Chemistry》2009年第4期397-404,共8页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China (No. 20737001 and No. 20477018)

摘　　要：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.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.

关 键 词：polychlorophenazines polyehlorinated dibenzo-p-dioxin density functional theory relative stability 

分 类 号：O633.5[理学—高分子化学]