{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["11(29)"],"submitter":["Teng Z"],"pubmed_abstract":["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 calc"],"journal":["RSC advances"],"pagination":["17683-17693"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9033228"],"repository":["biostudies-literature"],"pubmed_title":["Mechanism and kinetic properties for the complete series reactions of chloro(thio)phenols with O(<sup>3</sup>P) under high temperature conditions."],"pmcid":["PMC9033228"],"pubmed_authors":["Li Y","Han Y","Xu F","Wang H","Teng Z","Sun Y","Zhao X"],"additional_accession":[]},"is_claimable":false,"name":"Mechanism and kinetic properties for the complete series reactions of chloro(thio)phenols with O(<sup>3</sup>P) under high temperature conditions.","description":"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 calc","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 May","modification":"2025-04-25T22:56:08.328Z","creation":"2024-11-11T22:07:17.824Z"},"accession":"S-EPMC9033228","cross_references":{"pubmed":["35480180"],"doi":["10.1039/d1ra02407h"]}}