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

International Journal of Molecular Sciences

Liangfa Gong¹  Jieming Xiong²  Xinmin Wu¹  Chuansong Qi¹  Wei Li¹ 

[1] College of Chemical Engineering, Beijing Institute of Petro-Chemical Technology, Beijing 102617, China

关键词: density functional theory;    bromine fluorine oxides;    DFT-based descriptors;    EA;   

DOI  :  10.3390/ijms10073128

来源: mdpi

【 摘 要 】

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 (EA_ad), the vertical electron affinity (EA_vert), and the vertical detachment energy (VDE). The EA_ad value predicted by B3LYP method is 4.52 eV. The bond dissociation energies D_e (BrO₄F → BrO_4-mF + O_m) (m = 1–4) and D_e⁻ (BrO₄F⁻ → BrO_4-mF⁻ + O_m and BrO₄F⁻ → BrO_4-mF + O_m⁻) are predicted. The adiabatic electron affinities (EA_ad) were predicted to be 4.52 eV for F-Br…O₂…O₂ (³A′←⁴A′) (B3LYP method).

【 授权许可】

CC BY   
© 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.