Molecular modeling and experimental insights for the dehydrogenation of ethylene diamine bisborane using Hydrogen Sulfate (cas 14996-02-2) based ionic liquid
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Add time:07/21/2019 Source:sciencedirect.com
Dehydrogenation of ethylene diamine bisborane (EDAB) is carried out in 1-ethyl-3-methylimidazolium Hydrogen Sulfate (cas 14996-02-2) ([EMIM][HSO4]) and 1-butyl-3-methylimidazolium hydrogen sulfate ([BMIM][HSO4]) ionic liquids (ILs) at 40–100 °C and 4 × 10−2 mbar gauge pressure. Within 30 min, 3.90 and 3.92 cumulative equivalent hydrogen generation are measured in EDAB/[EMIM][HSO4] and EDAB/[BMIM][HSO4] respectively at 100 °C. NMR characterization elucidates the intermediate and product formation during dehydrogenation along with the structural integrity of ILs. The EDAB/[EMIM][HSO4] complex is proved to be more stable with an overall interaction energy of −471.29 KJ mol−1 when compared to EDAB/[BMIM][HSO4]. Hydrogen bond interactions are further calculated by natural bond orbital analysis.
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