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Mechanistic and Kinetic Study on Self-/Cross- Condensation of PCTA/DT Formation Mechanisms from Three Types of Radicals of 2,4-Dichlorothiophenol.
Int J Mol Sci. 2019 May 28;20(11):2623. doi: 10.3390/ijms20112623.
Int J Mol Sci. 2019.
PMID: 31141990
Free PMC article.
Chlorothiophenols (CTPs) are known to be key and direct precursors of polychlorinated thianthrene/dibenzothiophenes (PCTA/DTs). ...The rate constants of crucial elementary steps were deduced over 600-1200 K, using canonical variational transition state theory with a …
Chlorothiophenols (CTPs) are known to be key and direct precursors of polychlorinated thianthrene/dibenzothiophenes (PCTA/DTs). ...Th …
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.
Zuo C, Wang H, Pan W, Zheng S, Xu F, Zhang Q.
Zuo C, et al.
Int J Mol Sci. 2019 Mar 27;20(7):1542. doi: 10.3390/ijms20071542.
Int J Mol Sci. 2019.
PMID: 30934774
Free PMC article.
In this work, a detailed thermodynamics and kinetic calculations were carried out to investigate the pre-intermediate formation for PCTA/PT/DTs from radical/molecule coupling of the 2-C(T)P with their key radical species. Our study showed that the radical/molecule coupling …
In this work, a detailed thermodynamics and kinetic calculations were carried out to investigate the pre-intermediate formation for PCTA/PT/ …
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