Abstract
The predominant dissociation process observed for metastable protonated oxalic acid ions HOOC-C(OH) 2 + (generated by self-protonation) leads to H 3O ++ CO + CO 2. We have traced the mechanism of this intriguing reaction using the CBS-QB3 model chemistry. Our calculations show that a unique ter-body complex, O C O⋯H 3O +⋯CO, plays a key role in the rearrangement process. This complex can also dissociate to the proton bound dimers [H 2O⋯H⋯O C O] + and [H 2O⋯H⋯CO] + which are minor processes observed in the metastable ion mass spectrum. A further minor process leads to the proton bound dimer O C O⋯H +⋯CO which is formed by water extrusion from the ter-body complex. Arguments are provided that the ter-body complex is also generated in the ion source by the collision encounter between neutral and ionized oxalic acid.
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