文章基本信息

标题：Thermodynamic Properties of Dioxins Calculated with Computational Chemistry
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作者：Mamoru SAKAI
期刊名称：生活衛生
印刷版ISSN：0582-4176
电子版ISSN：1883-6631
出版年度：2006
卷号：50
期号：6
页码：501-509
DOI：10.11468/seikatsueisei.50.501
出版社：Osaka Urban Living and Health Association
摘要：Physical properties and chemical reactivities of an unknown chemical compound can be predicted by the thermodynamic quantities of that compound. There are so many isomers and congeners among dioxin analogues that it is impossible to measure the thermodynamic properties of all such compounds. In this case, we can compute these quantities based on quantum chemistry. This report summarizes the thermodynamic properties of dioxins based on computational chemistry and toxicity based on the QSAR method. Equations predicting PXDD and PXDF free energy were also derived using a quantum and deductive chemical approach.
关键词：Computational chemistry;Free energy;Quantum and deductive chemistry;QSPR