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Reactivity of the CHBr2+ Dication toward Molecular Hydrogen

Abstract : Structural aspects as well as the stability and reactivity of the CHBr2+ dication are studied both experimentally and theoretically. Translational energy distributions of the CHBr+ products from charge transfer between CHBr2+ and Kr indicate that the dication exists in two isomeric forms, H−C−Br2+ and C−Br−H2+. In the reaction of CHBr2+ with H2, the dominant channel corresponds to proton transfer leading to CBr+ + H3+. Other reaction channels involve the formation of the intermediates CH3Br2+ and CH2BrH2+, respectively. Both of the latter dications can either lose a proton to form CH2Br+ or undergo a spin-isomerization followed by cleavage of the C−Br bond. The proposed mechanisms are supported by DFT calculations and deuterium labeling experiments.
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https://hal-insu.archives-ouvertes.fr/insu-00367316
Contributor : Béatrice Pibaret-Bourdon <>
Submitted on : Wednesday, March 11, 2009 - 9:00:57 AM
Last modification on : Wednesday, October 21, 2020 - 3:16:03 PM

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Jana Roithová, Jan Zabka, Zdenek Herman, Roland Thissen, Detlef Schröder, et al.. Reactivity of the CHBr2+ Dication toward Molecular Hydrogen. Journal of Physical Chemistry A, American Chemical Society, 2006, 110 (20), pp.6447-6453. ⟨10.1021/jp0610719⟩. ⟨insu-00367316⟩

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