Density functional study of structures and electron affinities of BrO 4F/BrO4F-

Abstract

The structures, electron affinities and bond dissociation energies of BrO4F/BrO4F- species have been investigated with five density functional theory (DFT) methods with DZP++ basis sets. The planar F-BrO2O2 complexes possess 3A' electronic state for neutral molecule and 4A' state for the corresponding anion. Three types of the neutral-anion energy separations are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The EA ad value predicted by B3LYP method is 4.52 eV. The bond dissociation energies De (BrO4F → BrO4-mF + O m) (m = 1-4) and De- (BrO4F - → BrO4-mF- + Om and BrO 4F- → BrO4-mF + Om-) are predicted. The adiabatic electron affinities (EAad) were predicted to be 4.52 eV for F-BrO2O2 ( 3A'← 4A') (B3LYP method). © 2009 by the authors; licensee Molecular Diversity Preservation International.