Abstract
The current work reports both theoretical and experimental pathways for the dehydrogenation of ethylene diamine bisborane (EDAB) facilitated by tributylmethylammonium methyl sulfate ([N4441][MtSO4]). Initially, the selection of ionic liquid (IL) was made by comparing the hydrogen bond interaction energies with the experimental basicity using the quantum chemical based COSMO-RS predictions. Keeping economics in mind, [BMIM]+, [BMpyr]+, and [N4441]+ cations coupled with [OMs]−, [MtSO4]− anions were selected. This led us to the choice of tributylmethylammonium methyl sulfate ([N4441][MtSO4]) as a potential IL for the dehydrogenation reaction. The dehydrogenation experiment was then carried out at T = 105 °C and inert atmosphere, resulting in a release of 2.31 equivalents of hydrogen. The catalytic role of IL was confirmed by 1H NMR analysis. HR-MS analysis elucidated the structural integrity of IL at the end of dehydrogenation reaction and gave the final mass of the residual oligomers. 11B NMR characterization confirmed a ~2 h induction period for dehydrogenation and formation of a trigonal boron (sp2) –BH2 moiety after 150 min of reaction. Based on the dual characterization by HR-MS and 11B NMR, we propose a dehydrogenation mechanism for EDAB/[N4441][MtSO4] system under inert conditions.
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