Matrix Isolation Studies and DFT Calculations on Molecular Alkali Metal Bromates

Francesco Ferrante, Jon T. Joy, Steven Ogden, John T. Graham

Risultato della ricerca: Article

1 Citazione (Scopus)

Abstract

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.
Lingua originaleEnglish
pagine (da-a)650-654
Numero di pagine5
RivistaPhysical Chemistry Chemical Physics
Volume11
Stato di pubblicazionePublished - 2009

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Bromates
Alkali Metals
bromates
Discrete Fourier transforms
alkali metals
isolation
Bromine
Cesium
bromine
matrices
Vaporization
cesium
Salts
salts
Molecules
estimates
molecules
Temperature

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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Matrix Isolation Studies and DFT Calculations on Molecular Alkali Metal Bromates. / Ferrante, Francesco; Joy, Jon T.; Steven Ogden; Graham, John T.

In: Physical Chemistry Chemical Physics, Vol. 11, 2009, pag. 650-654.

Risultato della ricerca: Article

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AB - 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.

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