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

被引：3

作者：

韦晓燕 ^{[1
]}

高树梅 ^{[1
]}

刘辉 ^{[1
]}

王遵尧 ^{[1
]}

王汇 ^{[1
]}

王连生 ^{[2
]}

机构：

[1] School of Biological and Chemical Engineering, Jiaxing University

[2] Department of Environment, Nanjing University

来源：

结构化学 | 2009年 / 28卷 / 04期

关键词：

D O I：

暂无

中图分类号：

O633.5 [杂环链聚合物（链上含有杂环的聚合物）];

学科分类号：

070305 [高分子化学与物理];

摘要：

The thermodynamic properties and molecular volumes (Vm) of 76 polychlorophe- nazines (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 (△fHθ) and standard free energy of formation (△fGθ) of PCPZ congeners. According to the relative magnitude of their △fGθ, 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 Sθ, △fHθ, △fGθ, Vm and the order of relative stability of PCPZ congeners were quite similar to those of PCDDs.

引用

页码：397 / 404

页数：8