Structures and electron affinities of BrO2F2 and BrO2F3

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

Source: Molecular Physics, Volume 107, Number 7, October 2009 , pp. 701-709(9)

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Abstract:

Five hybrid Hartree-Fock/density functional theory (DFT) and pure DFT methods with DZP++ basis sets were used for predictions of the structures and energetics of molecules and anions, and the neutral-anion energy separations in the series [image omitted] (n = 2 and 3). The results show that the anions have conventional structures and the neutrals are unconventional with big electron affinities. For neutral BrO2F2, a chain complex F-Br ··· O-O-F lies lowest with adiabatic electron affinity (EAad) value of 4.57 eV (BP86/DZP++), while the conventional [F-(:BrO2)-F]- (C2v) quasi-trigonal bipyramid lies lowest for the negative ion. For neutral BrO2F3, a unusual complex O-Br(F2) ··· O-F lies lowest with EAad of 4.48 eV, while the conventional complex [F ··· Br(F2)O2]- (Cs) lies lowest for anion. For n = 2 and 3, reactions energies of some dissociation paths for O2 and OF eliminations exhibit the favorable endothermicities, respectively, the anions have much larger values.

Keywords: density functional theory; electron affinity; BrO2F3/BrO2 F3-; molecular structure

Document Type: Research article

DOI: http://dx.doi.org/10.1080/00268970902865501

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

Publication date: 2009-10-01

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