A Combined Matrix Isolation and ab Initio Study of Bromine Oxides

Citations Over Time

Abstract

Bromine oxides have been generated by passing a mixture of Br(2)/O(2)/Ar through a microwave discharge. The products were stabilized at 6.5 K in an excess amount of argon. Infrared spectroscopy was used to analyze the species formed; experiments with enriched (18)O(2) and ab initio calculations were carried out to assist in the assignment of the spectra. Besides the known species BrO, OBrO, and BrBrO, spectroscopic evidence for BrOBrO, BrBrO(2), and a new isomer of Br(2)O(3) is reported for the first time. Extensive comparisons are drawn between the present studies and previous experimental and theoretical works. The chemistry involved in the production of the observed compounds is discussed. The assignments are corroborated by the good correlation between observed and calculated band positions and intensities.

Related Papers

• → A Combined Matrix Isolation and ab Initio Study of Bromine Oxides(2006)21 cited
• → The Hydrolysis Mechanism of Formamide Revisited: Comparison Between ab initio, Semiempirical and DFT Results(1997)46 cited
• → Ab initio quantum-chemical study of the unimolecular pyrolysis mechanisms of acetic acid(1986)32 cited
• → Methanediol decomposition mechanisms: A study considering various ab initio approaches(1996)18 cited
• → The oximes of cyclopropenone, cyclopropanone and acetone and their O- and N-protonated forms. An ab initio and semiempirical quantum chemical study(1993)1 cited