Formation Pathways from 2,4,5-Trichlorophenol (TCP) to Polychlorinated Dibenzo- p -dioxins (PCDDs): An ab Initio Study

Formation of Trichlorinated Dibenzo-p-di

Formation of Trichlorinated Dibenzo-p-dioxins from 2,4-Dichlorophenol and 2,4,5-Trichlorophenolate: A Theoretical Study

✍ Ernesto Suárez; Dimas Suárez; Maria Isabel Menéndez; Ramón López; Tomás Luis Sor 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 336 KB

## Abstract The reaction of the 2,4,5‐trichlorophenolate anion with 2,4‐dichlorophenol to afford trichlorinated dibenzo‐__p__‐dioxins (T3CDDs) is investigated at the B3LYP/6‐31+G(d) and B3LYP/6‐311+G(3df,2p)//B3LYP/6‐31+G(d)+ZPVE(B3LYP/6‐31+G(d)) levels of theory. The first stage of the process cor