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

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

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Received: 13 May 2009; in revised form: 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).
Keywords: density functional theory; bromine fluorine oxides; DFT-based descriptors; EA density functional theory; bromine fluorine oxides; DFT-based descriptors; EA
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

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.

AMA Style

Gong L, Xiong J, Wu X, Qi C, Li W, Guo W. Density Functional Study of Structures and Electron Affinities of BrO4F/BrO4F-. International Journal of Molecular Sciences. 2009; 10(7):3128-3148.

Chicago/Turabian Style

Gong, Liangfa; Xiong, Jieming; Wu, Xinmin; Qi, Chuansong; Li, Wei; Guo, Wenli. 2009. "Density Functional Study of Structures and Electron Affinities of BrO4F/BrO4F-." Int. J. Mol. Sci. 10, no. 7: 3128-3148.


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