Comparison of hydrogen, halogen, and tetrel bonds in the complexes of HArF with YH3X (X = halogen, Y = C and Si)

摘要

Ab initio MP2/aug-cc-pVTZ calculations were performed in order to find equilibrium structures with Y?F tetrel bonds, X?H hydrogen bonds or X?F halogen bonds on the potential energy surfaces of the complexes formed between HArF and YH _(3) X (X = halogen, Y = C and Si). For the CH _(3) X complexes, the hydrogen-bonded complex is the most stable, while the tetrel-bonded complex is the most stable of the SiH _(3) X complexes. The H–Ar stretch vibration exhibits a red shift for the hydrogen bond but a blue shift for the tetrel and halogen bonds. The hydrogen bonds in the CH _(3) X and SiH _(3) X complexes, as well as the tetrel bonds in the SiH _(3) X complexes, are governed by a combination of electrostatic and polarization energies, exhibiting partially covalent character with negative energy densities and a substantial amount of charge transfer.