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

The fluorine plus (F+) detachment energy values (FPDE values) of the oxidative fluorinators C3N3X3F+ (X=H, F, Cl), which are structurally based on the 1,3,5-trihalogenotriazine moiety, and C5NX5F+ (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: ΔHFPDE [(FCN)3F+]=212 kcal mol−1; ΔHFPDE [(ClCN)3F+]=227 kcal mol−1; ΔHFPDE [(HCN)3F+]=240 kcal mol−1; ΔHFPDE [C5H5NF+]=266 kcal mol−1; ΔHFPDE [C5F5NF+]=219 kcal mol−1 and ΔHFPDE [C5Cl5NF+]=227 kcal mol−1.