Mechanism and kinetic properties for the complete series reactions of chloro(thio)phenols with O(³P) under high temperature conditions.

ABSTRACT: Polychlorinated dibenzo-p-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(³P) 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(³P) was studied using the density functional theory (DFT) method. The rate constants of each reaction were calc

SUBMITTER: Teng Z 

PROVIDER: S-EPMC9033228 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature