"Understanding the Intra-Molecular Proton Transfer of Octahydrotriborat" by Peng Gao and Jie Zhang
Abstract The intra-molecular proton transfer of octahydrotriborate, [B H ] , is discovered by density functional theory (DFT) computational studies; such a transfer can largely impact its dehydrogenation pathways. The DFT calculation results further disclose the generation of another triborane intermediate product, B H , which is formed via inter-molecular proton transfer from [NH ] to [B H ] . Additionally, this intermediate product is unstable and can release hydrogen easily, as the corresponding energy barrier via this pathway is only 12.0 kcal mol . Such a relative energy is much lower t...
Source: uow.edu.au