THERMODYNAMIC DATA FOR DIOXINS FROM MOLECULAR MODELING COMPUTATIONS - PREDICTION OF EQUILIBRIUM ISOMER COMPOSITION

被引：49

作者：

UNSWORTH, JF

DORANS, H

机构：

[1] Shell Research Thornton, Chester, CH1 3SH

来源：

CHEMOSPHERE | 1993年 / 27卷 / 1-3期

关键词：

DIOXINS; THERMODYNAMIC EQUILIBRIA; ENTROPY; ENTHALPY; MOLECULAR MODELING; COMBUSTION;

D O I：

10.1016/0045-6535(93)90312-S

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

Thermodynamic properties of dioxins (DELTAH(o)f, S(o), C(p) and DELTAG(o)f), when calculated using computational molecular modelling methods, differ considerably from those reported using Group Additivity. Comparison with experimental data for chlorobenzenes and aromatic oxygen-containing compounds indicated that the MNDO method predicted the most reliable data. Equilibrium isomer compositions calculated for PCDD and PCDF homologues were found to compare well with published dioxin profiles of combustion sources. This supports both the validity of molecular modelling data and the suggestion that the isomer distribution of individual dioxin homologues in combustion-derived samples could be thermodynamically controlled,

引用

页码：351 / 358

页数：8

共 10 条

[1] FORMATION OF POLYCHLORINATED DIBENZO-PARA-DIOXINS DIBENZOFURANS IN THE CARBON FLY-ASH SYSTEM [J].