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

doi:10.3390/ijms10073128

This article is

freely available
re-usable

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^-

Liangfa Gong, Jieming Xiong, Xinmin Wu, Chuansong Qi, Wei Li and Wenli Guo

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

* Author to whom correspondence should be addressed.

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)

Download PDF Full-Text [383 KB, uploaded 8 July 2009 19:49 CEST]

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 (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).

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

Article Statistics

Click here to load and display the download statistics.

Cite This Article

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.

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert