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- W2028673544 abstract "The molecular ion of allyl bromide has been characterized by ab initio molecular orbital calculations at the MP4(SDTQ) level with optimized geometries at the MP2 level in order to account for experimental data suggesting the presence of two isomers. The calculations predict the existence of an allyl bromide molecular ion with structural parameters resembling the neutral species except for a lengthening of the double bond. This structure is calculated to be more stable than a cyclic bromonium radical cation structure. Rearrangement of the molecular ion of allyl bromide to that of 1-bromopropene is shown to be possible through a transition state represented by the distonic ion, +BrHCCH2CH2•, lying just below the dissociation limit of the allyl bromide molecular ion. Studies based on ion/molecule reactivity of C3H5Br•+ ions generated from allyl bromide and 1-bromopropene with ammonia, methanol, allyl bromide, and charge transfer reactions strongly suggest that a small fraction of the molecular ions of allyl bromide isomerize to the 1-bromopropene molecular ion as predicted by the calculation. These experiments cannot establish unequivocally whether the allyl bromide molecular ions retain the structure of the parent molecules as predicted by the calculations or undergo ion/molecule reactions mediated by a bromonium type complex. Charge transfer experiments also suggest the adiabatic ionization energy of allyl bromide to be 9.83 ± 0.07 eV." @default.
- W2028673544 created "2016-06-24" @default.
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- W2028673544 date "1996-01-01" @default.
- W2028673544 modified "2023-10-18" @default.
- W2028673544 title "Isomerization of the Molecular Ion of Allyl Bromide" @default.
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- W2028673544 doi "https://doi.org/10.1021/jp9605055" @default.
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