Theoretical analysis of ammoniaborane and alkylammoniaborane at the solid state

Abstract

A benchmark of the structural parameters of three amineboranes: H3BNH3 (AB), H3BNH2CH3 (MAB) and H3BNH2(CH2)2CH3 (PAB) is carried out using DFT calculations at the solid state. We found that the method B3LYP/DZVP used with a modification to the Grimme's empirical dispersion yields the lower error relative to previous experimental results on these systems. *