biostudies-literatureUnknown11(29)Teng ZPolychlorinated dibenzo-<i>p</i>-dioxins/dibenzofurans (PCDD/Fs) and polychlorinated dibenzothiophenes/thianthrenes (PCDT/TAs) are two groups of dioxin-like compounds with oxygen and sulfur substitution, respectively. Chlorophenols (CPs) and chlorothiophenols (CTPs) are direct precursors in PCDD/F and PCDT/TA formation. The formation of chlorophenoxy radicals (CPRs) and chlorothiophenoxy radicals (CTPRs) from chlorophenols (CPs) and chlorothiophenols (CTPs) with O(<sup>3</sup>P) is an important initial step for the formation of PCDD/Fs and PCDT/TAs, respectively. In this paper, the formation of CPRs/CTPRs from the complete series reactions of 19 CP/CTP congeners with O(<sup>3</sup>P) was studied using the density functional theory (DFT) method. The rate constants of each reaction were calcRSC advances17683-17693https://www.ebi.ac.uk/biostudies/studies/S-EPMC9033228biostudies-literatureMechanism and kinetic properties for the complete series reactions of chloro(thio)phenols with O(<sup>3</sup>P) under high temperature conditions.PMC9033228Li YHan YXu FWang HTeng ZSun YZhao XfalseMechanism and kinetic properties for the complete series reactions of chloro(thio)phenols with O(<sup>3</sup>P) under high temperature conditions.Polychlorinated dibenzo-<i>p</i>-dioxins/dibenzofurans (PCDD/Fs) and polychlorinated dibenzothiophenes/thianthrenes (PCDT/TAs) are two groups of dioxin-like compounds with oxygen and sulfur substitution, respectively. Chlorophenols (CPs) and chlorothiophenols (CTPs) are direct precursors in PCDD/F and PCDT/TA formation. The formation of chlorophenoxy radicals (CPRs) and chlorothiophenoxy radicals (CTPRs) from chlorophenols (CPs) and chlorothiophenols (CTPs) with O(<sup>3</sup>P) is an important initial step for the formation of PCDD/Fs and PCDT/TAs, respectively. In this paper, the formation of CPRs/CTPRs from the complete series reactions of 19 CP/CTP congeners with O(<sup>3</sup>P) was studied using the density functional theory (DFT) method. The rate constants of each reaction were calc2021-01-01T00:00:00Z2021 May2025-04-25T22:56:08.328Z2024-11-11T22:07:17.824ZS-EPMC90332283548018010.1039/d1ra02407h