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Int. J. Mol. Sci. 2009, 10(7), 3128-3148; doi:10.3390/ijms10073128

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

College of Chemical Engineering, Beijing Institute of Petro-Chemical Technology, Beijing 102617, China
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Received: 13 May 2009 / Revised: 29 June 2009 / Accepted: 6 July 2009 / Published: 8 July 2009
(This article belongs to the Special Issue Applications of Density Functional Theory)
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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-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). View Full-Text
Keywords: density functional theory; bromine fluorine oxides; DFT-based descriptors; EA density functional theory; bromine fluorine oxides; DFT-based descriptors; EA
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Gong, L.; Xiong, J.; Wu, X.; Qi, C.; Li, W.; Guo, W. Density Functional Study of Structures and Electron Affinities of BrO4F/BrO4F-. Int. J. Mol. Sci. 2009, 10, 3128-3148.

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