Structures and electron affinities of BrO2F and BrO3F

The molecular structures and the neutral–anion energy separations of the BrOnF/BrOnF− (n = 2, 3) species have been investigated using four density functional theory (DFT) methods. The FBrOO and FBrOOO chain structures are found to be the global minima for BrOnF/BrOnF− (n = 2, 3) species. The adiabatic electron affinities (EAad) are predicted to be 4.75 eV for FBrOO and 4.02 eV for FBrOOO (with the BP86 method). The thermodynamically favored dissociation channel for BrOnF/BrOnF− (n = 2, 3) species is O 2 ( 3 Σ g - ) + (BrF/BrF− or OBrF/OBrF−).