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Thermochemistry for the Dehdrogenation of Alkylated Cyclodi-, Cyclotri-, and Cyclotetraborazane

Borane amine compounds hold promise in a chemical hydrogen storage setting due to their high gravimetric and volumetric content of releasable hydrogen. The heats of formation and the thermodynamics of the dehydrogenation of N-methyl substituted cyclodi-, cyclotri- and cyclotetraborazane were predicted at the G3(MP2) level following B3LYP/DGDVZP2 level optimization. The dehydrogenation of the N-methyl substituted compounds was predicted to be more endothermic than the dehydrogenation of equivalent non-substituted compounds.