Density functional study of structures and electron affinities of BrO₄F/BrO₄F-

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

doi:10.3390/ijms10073128

Density functional study of structures and electron affinities of BrO₄F/BrO₄F-

Int J Mol Sci. 2009 Jul 8;10(7):3128-3148. doi: 10.3390/ijms10073128.

Authors

Liangfa Gong¹, Jieming Xiong¹, Xinmin Wu¹, Chuansong Qi¹, Wei Li¹, Wenli Guo¹

Affiliation

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

Abstract

The structures, electron affinities and bond dissociation energies of BrO(4)F/BrO(4)F(-) species have been investigated with five density functional theory (DFT) methods with DZP++ basis sets. The planar F-Br...O(2)...O(2) complexes possess (3)A' electronic state for neutral molecule and (4)A' 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) (BrO(4)F --> BrO(4-m)F + O(m)) (m = 1-4) and D(e) (-) (BrO(4)F(-) --> BrO(4-m)F(-) + O(m) and BrO(4)F(-) --> BrO(4-m)F + O(m) (-)) are predicted. The adiabatic electron affinities (EA(ad)) were predicted to be 4.52 eV for F-Br...O(2)...O(2) ((3)A'<--(4)A') (B3LYP method).

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

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Bromine Compounds / chemistry*
Fluorine Compounds / chemistry*
Models, Chemical*
Oxides / chemistry*

Substances

Bromine Compounds
Fluorine Compounds
Oxides