総説
計算機化学とダイオキシン類の物性
2006 年 50 巻 6 号 p. 501-509
詳細
2006 年 50 巻 6 号 p. 501-509
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.
