Theoretical study of the mechanism of Te (g) + 3F2 (g)→TeF6 (g)

Abstract

In this research, a theoretical kinetic study was conducted on several proposed reaction mechanism pathways associated with the formation of TeF6 in gas phase (Te (g) + 3F2(g) → TeF6(g)). Detailed experimental and theoretical mechanistic knowledge on the formation of TeF6 in the gas phase is limited. TeF6 is one of the most prevalent hexafluoride compounds with important industrial and significant applications. The favourable energetic pathway is initiated by the homolytic breaking of the bond of F2 molecules and the formation of [TeF]• and F• species. The reaction between these two species leads to TeF2 as an intermediate. Utilising excess F2 (g) in the reaction, the heterolytic cleavage of F2 bond in the presence of TeF2 leads to the formation of ionic species including [TeF3]+ and F-, which react with each other to produce TeF4. The reaction of TeF4 with excess F2 (g) leads to the formation of TeF6. The optimised structures of the reactants (REs), transition states (TSs), intermediates (IMs), and products (PRs) were determined for each pathway. All calculations were performed at the density functional theory (DFT) employing the M06-2X functional.