The change in the nature of the chemical bond through hydrogen tunneling process in bn‐ethylamine

Abstract

The change process in the nature of the chemical bond between BN single covalent (…H2B‐NH2) and coordinate covalent (…H2B‐NH3) bonds was studied considering the BN‐ethylamine molecule (NH2BH2NH3). This molecule is an inorganic ethylamine in which the C atoms were substituted by BN pairs and the B atom is in the center of molecule. The bond change process was studied by analyzing the variation of bond lengths, charge migration, bond orders, and orbital shapes along the hydrogen transfer reaction coordinate diagram (NH3BH2NH2 ↔ NH2BH3NH2≠ ↔ NH2BH2NH3). Hydrogen transfer occurs via a hydrogen tunneling process between the N atoms. The hydrogen tunneling process is similar to umbrella inversion on NH3, where the transition state (≠) is given by NH2BH3NH2 with C2v symmetry. Some parameters of this resonant tunneling process have been calculated and discussed along with the bond nature transformation process. The CCSD(T) calculation level was employed in the studies of the change in the nature of the chemical bond, this level of calculation could clearly to show the relative differences between single and coordinate covalent bonds due to a hydrogen tunneling process. The main motivation of this work was to consider the continuous interconversion between two different covalent bonds in a sole molecular system to help build the understanding the difference between a normal covalent B−N bond and a dative B−N bond