Theoretical investigation on the interactions between borazine and first-row hydrides

The nature and origin of the π–H interaction in the borazine with the first-row hydrides (BH3, CH4, NH3, H2O and HF) has been investigated by carrying out high level ab initio calculations. The results indicate that the strength of the π–H interaction is enhanced as one progresses from CH4 to HF of the borazine complexes, with the exception of that of BH3. The symmetry adapted perturbation theory (SAPT) calculations were carried out to decompose the binding energy of these complexes into individual interaction energy components. Both electrostatic and dispersive energies are important in the description of these interactions.