Abstract
A detailed theoretical analysis of the unsaturated adduct pyrrole borane and its dehydrogenated counterpart has been performed to explore its capabilities towards hydrogen storage. Thermochemical parameters at CCSD(T) and CBS-QB3 level, B-N bond dissociation energies at CCSD(T) level and the potential energy surface associated with dehydrogenation at CBS-QB3 level have been investigated. A comparative structural analysis revealed that pyrrole borane has a longer dative B-N bond distance, and consequently a lower bond dissociation energy, compared to pyrrolidine borane. The predicted enthalpies of dehydrogenation at various temperatures indicates the hydrogen elimination reaction of pyrrole borane is more exothermic and not much closer to thermoneutrality than related saturated systems. Transition state structures for the BH3-catalysed dehydrogenation reaction pathways revealed that dehydrogenation of pyrrole borane should still be favoured over dissociation and calculated rate constants at different temperatures indicates hydrogen release from pyrrole borane with BH3 catalyst can be favoured even at 298 K.
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