Abstract
The equilibrium structure, and heat of formation for both Br 2O 4 and Br 2O 5 molecules have been investigated using density functional theory. Four isomers for the Br 2O 4 and five isomers for the Br 2O 5 molecules are located. At B3LYP/6-311+G(3df) level of theory the heat of formation of the Br 2O 4 and Br 2O 5 molecules has been estimated to be in the range 68.7– 76.0 kcal mol −1 and 80.8– 107.5 kcal mol −1 , respectively. Analysis of the heat of formation, the structure of the isomers, and bromine–oxygen chemistry suggests that the gaseous Br 2O 4 and Br 2O 5 molecules may have a structure of BrOOBrO 2 and O 2BrOBrO 2/BrOOBrO 3/OBrOBrO 3, respectively.
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