Density Functional Study of Structures and Electron Affinities of BrO4F/BrO4F-

• Main Authors: Wei Li, Chuansong Qi, Xinmin Wu, Jieming Xiong, Liangfa Gong, Wenli Guo
• Format: Article
• Language: English
• Published: MDPI AG 2009-07-01
• Series: International Journal of Molecular Sciences
• Subjects: density functional theory; bromine fluorine oxides; DFT-based descriptors; EA
• Online Access: http://www.mdpi.com/1422-0067/10/7/3128/

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-Br…O2…O2 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 EAad value predicted by B3LYP method is 4.52 eV. The bond dissociation energies De (BrO4F → BrO4-mF + Om) (m = 1-4) and De- (BrO4F- → BrO4-mF- + Om and BrO4F- → BrO4-mF + Om-) are predicted. The adiabatic electron affinities (EAad) were predicted to be 4.52 eV for F-Br…O2…O2 (3A'← 4A') (B3LYP method).