The aminoboranylidene-iminoborane isomerization

We have determined the barrier and exothermicity of the aminoboranylidene (H₂NB) to iminoborane (HNBH) isomerization reaction using coupled cluster energies extrapolated to the complete basis set limit, including core-correlation corrections and zero-point vibrational energies based on computed fundamental frequencies. Our best estimates of the reaction energy and reaction barrier are -41.35 kcal/mol and 27.40 kcal/mol, respectively. In addition, coupled cluster structural properties and fundamental vibrational frequencies, including isotopic shifts, are compared against experimental data.