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RESEARCH PRODUCT
Matrix isolation studies and DFT calculations on molecular alkali metal bromates
Francesco FerranteJon T. JoyJ. Steven OgdenJohn T. Grahamsubject
BromineDFT bromates matrix isolationInorganic chemistryMatrix isolationGeneral Physics and Astronomychemistry.chemical_elementBromateAlkali metalMatrix (chemical analysis)chemistry.chemical_compoundchemistryCaesiumMoleculePhysical and Theoretical ChemistryTernary operationdescription
DFT and MP2 calculations have been carried out on a series of molecular alkali metal bromates MBrO3 (M = Na, K, Rb, Cs), and the results compared with matrix isolation IR studies on the vaporisation of the solid salts. For M = Na, K or Rb, no ternary molecular species were detected in the low temperature matrix, but vaporisation of solid caesium bromate at 730 K resulted in the formation of molecular CsBrO3, which was identified as having a C3v structure involving tridentate coordination. Additionally, the DFT and MP2 calculations provide estimates of the molecular parameters for all four MBrO3 species, and for the related MXO3 species CsClO3 and CsIO3. The proven stability of MBrO3 molecules may have a bearing on the atmospheric chemistry of bromine oxo-species.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-10-20 | Phys. Chem. Chem. Phys. |