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

被引：0
|
作者：
Wei Xiao-Yan [1 ]
Gao Su-Mei [1 ]
Liu Hui [1 ]
Wang Zun-Yao [1 ]
Wang Hui [1 ]
Wang Lian-Sheng [2 ]
机构：
[1] Jiaxing Univ, Sch Biol & Chem Engn, Zhejiang 314001, Peoples R China
[2] Nanjing Univ, Dept Environm, Nanjing 214007, Jiangsu, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2009年 / 28卷 / 04期
基金：
中国国家自然科学基金;
关键词：
polychlorophenazines; polychlorinated dibenzo-p-dioxin; density functional theory; relative stability; PARAMETERS; LGK(OW);
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The thermodynamic properties and molecular volumes (V-m) 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 (Delta H-f(theta)) and standard free energy of formation (Delta(f)G(theta)) of PCPZ congeners. According to the relative magnitude of their Delta(f)G(theta), 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-theta, A(f)H(theta), Delta(f)G(theta), V-m and the order of relative stability of PCPZ congeners were quite similar to those of PCDDs.
引用
收藏
页码：397 / 404
页数：8
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