Quantum Chemical and Kinetic Study on Radical/Molecule Formation Mechanism of Pre-Intermediates for PCTA/PT/DT/DFs from 2-Chlorothiophenol and 2-Chlorophenol Precursors

Quantum Chemical and Kinetic Study on Radical/Molecule Formation Mechanism of Pre-Intermediates for PCTA/PT/DT/DFs from 2-Chlorothiophenol and 2-Chlorophenol Precursors

Polychlorinated phenoxathiins (PCPTs), polychlorinated dibenzothiophenes (PCDTs), and polychlorinated thianthrenes (PCTAs) are sulfur analogues of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/DFs). Chlorothiophenols (CTPs) and chlorophenols (CPs) are key precursors for t...

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Bibliographic Details
Main Authors: Chenpeng Zuo, Hetong Wang, Wenxiao Pan, Siyuan Zheng, Fei Xu, Qingzhu Zhang
Format: Article
Language:English
Published: MDPI AG 2019-03-01
Series:International Journal of Molecular Sciences
Subjects:
PCTA/PT/DTs
formation mechanism
radical/molecule coupling
density functional theory
rate constant
Online Access:https://www.mdpi.com/1422-0067/20/7/1542

Internet

https://www.mdpi.com/1422-0067/20/7/1542

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