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).
Highlights
In recent days, density functional theory (DFT) has been enjoying tremendous success in electronic structure calculations for molecules and solids alike [1,2,3,4,5,6,7,8]
The results showed that of a few computational methods, the DFT functional, B3 combined with LYP functionals (B3LYP) in combination with the aug-cc-pVTZ basis set, and the QCISD and CCSD(T) calculations provided the most reliable correlation with the experimental geometry and vibrational frequencies of BrO2+ [33] and likely provide reliable estimates of the geometric parameters and vibrational frequencies of BrO3+, as well as benchmarks for calculations involving bromine fluoride and oxide fluoride species [33]
We have explored the role of O and F atoms on the structure and properties of different bromine oxygen fluoides [34,35]
Summary
Density functional theory (DFT) has been enjoying tremendous success in electronic structure calculations for molecules and solids alike [1,2,3,4,5,6,7,8]. The DFT methods are able to describe the electronic structure of these systems with accuracies comparable to traditional correlated molecular. 2009, 10 orbital methods at a decreased computational cost. Sci. 2009, 10 orbital methods at a decreased computational cost These techniques are observed to assign more bonding character to the Lewis system in which the nucleophilic reaction occurs [9].
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