Molecular interaction of H2 and H2O with borthiin: a theoretical study

A density functional theory at the B3LYP/6-311G(d,p) level was applied to investigate the impact of hydrogen and water molecules on borthiin. The calculated binding energies of complexes were corrected for the basis set superposition error. The changes in structural parameters and in chemical hardness values were calculated for borthiin interacting with H2 and H2O. The strength of the weak interaction between borthiin and the H2 and H2O molecules was analyzed using the topological properties according to the “Atoms in Molecules” theory by Bader. The factors influencing the strength of the interaction between the borthiin and the H2 and H2O molecules were considered in detail using the NBO analysis. The vibrational frequencies and the intensities of the B-H stretching bands were calculated. The nucleus independent chemical shift (NICS) method was used to study the aromaticity of borthiin and the complexes.