Studies of thermodynamic properties and relative stability of a series of polyfluorinated dibenzo-p-dioxins by density functional theory

被引：22

作者：

Yang, Xi ^{[1
]}

Liu, Hui ^{[2
]}

Hou, Haifeng ^{[3
]}

Flamm, Alison ^{[4
]}

Zhang, Xuesheng ^{[3
]}

Wang, Zunyao ^{[1
]}

机构：

[1] Nanjing Univ, State Key Lab Pollut Control & Resources Reuse, Sch Environm, Nanjing 210093, Jiangsu, Peoples R China

[2] Jiaxing Univ, Dept Biol & Chem Engn, Jiaxing 314001, Zhejiang, Peoples R China

[3] Jiangsu Polytech Univ, Dept Environm & Safety Engn, Changzhou, Jiangsu, Peoples R China

[4] Nanjing Univ, Sch Social & Behav Sci, Nanjing 210093, Peoples R China

来源：

JOURNAL OF HAZARDOUS MATERIALS | 2010年 / 181卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

Polyfluorinated dibenzo-p-dioxins; Number and position of fluorine atom substitution (N-PFS); Thermodynamic property; Relative stability; PHENOXATHIINS; PREDICTION;

D O I：

10.1016/j.jhazmat.2010.05.108

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

The thermodynamic properties of 75 polyfluorinated dibenzo-p-dioxins (PFDDs) in the ideal gas state at 298.15K and 1.013 x 10(5) Pa have been calculated at the B3LYP/6-311G* level using Gaussian 03 program. The isodesmic reactions were designed to calculate standard enthalpy of formation (Delta H-f degrees) and standard free energy of formation Delta G(f)degrees of PFDDs congeners. The relations of these thermodynamic parameters with the number and position of fluorine atom substitution (N-PFS) were discussed, and it was found that there exist high correlations between thermodynamic parameters (entropy (S degrees), Delta H-f degrees and Delta G(f)degrees) and N-PFS. According to the relative magnitude of their Delta G(f)degrees, the relative stability order of PFDD congeners was theoretically proposed. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：969 / 974

页数：6

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