The fluorine plus (F+) detachment energy (FPDE) values of (XCN)3F+ (X=H, F, Cl) and C5X5NF+ (X=H, F, Cl): a theoretical study

Abstract The fluorine plus (F + ) detachment energy values (FPDE values) of the oxidative fluorinators C 3 N 3 X 3 F + (X=H, F, Cl), which are structurally based on the 1,3,5-trihalogenotriazine moiety, and C 5 NX 5 F + (X=H, F, Cl), based on pyridine or pentahalogeno pyridine, have been computed quantum-chemically at the density functional B3LYP hybrid level of theory at a 6–31G(d,p) basis. The gas-phase fluorine plus detachment energy values (FPDE) have been additively calibrated by an experimental value for KrF + and have been determined to be: Δ H FPDE [(FCN) 3 F + ]=212 kcal mol −1 ; Δ H FPDE [(ClCN) 3 F + ]=227 kcal mol −1 ; Δ H FPDE [(HCN) 3 F + ]=240 kcal mol −1 ; Δ H FPDE [C 5 H 5 NF + ]=266 kcal mol −1 ; Δ H FPDE [C 5 F 5 NF + ]=219 kcal mol −1 and Δ H FPDE [C 5 Cl 5 NF + ]=227 kcal mol −1 .