Theoretical insights into the reaction mechanisms between 2,3,7,8-tetrachlorodibenzofuran and the methylidyne radical.

ABSTRACT: To explore the potential role of the methylidyne radical (CH) in the transformation of 2,3,7,8-tetrachlorodibenzofuran (TCDF), in this study, the detailed reaction mechanisms between TCDF and CH radical have been systematically investigated employing the B3LYP method of density functional theory (DFT) in combination with the atoms in molecules (AIM) theory and ab initio molecular dynamics. It was found that the title reaction is a multi-channel reaction, i.e., the CH radical can attack the C-X (X = C, Cl, H, O) bonds of TCDF via the insertion modes, resulting in the formation of 13 products. Thermodynamically, the whole reaction processes are exothermic and spontaneous since all the enthalpy and Gibbs free energy changes are negative values in the formation processes.

SUBMITTER: Wei W 

PROVIDER: S-EPMC9080895 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature