Author(s): Jordan Colmenero
Mentor(s): Diana Reese
Institution UTech
Hydrogen gas has potential to be an excellent form of clean energy; unfortunately, hydrogen gas is difficult to store safely in its elemental form. This research project aimed to investigate cyclic aminoborane complexes in which hydrogen (H2) can be safely stored. The four molecules studied were (CH2)2NHBH3, (CH2)2BHNH3, (CH2)3NHBH3, and (CH2)3BHNH3, (hereafter 3N-B, 3B-N, 4N-B, 4B-N). Molecular dynamics (MD) simulations were performed in silico using Q-CHEM 5.3. MD simulations were visualized and unique motions for each molecule were noted. Analysis of MD data showed non-Gaussian probability density distributions for all internal N-H and B-H bonds. A Kohn-Sham orbital analysis of geometries corresponding to these distributions showed stabilization/destabilization that correlated with these distributions.