Ab initio calculation at the MP2/aug-cc-pVTZ level has been performed on the π-hole based N… Si tetrel bonded complexes between substituted pyridines and H2 SiO. The primary aim of the study is to find out the effect of substitution on the strength and nature of this tetrel bond, and its similarity/difference with the N… C tetrel bond. Correlation between the strength of the N… Si bond and several molecular properties of the Lewis acid (H2 SiO) and base (pyridines) are explored. The properties of the tetrel bond are analyzed using AIM, NBO, and symmetry-adapted perturbation theory calculations. The complexes are characterized with short N… Si intermolecular distances and high binding energies ranging between -142.72 and -115.37 kJ/mol. The high value of deformation energy indicates significant geometrical distortion of the monomer units. The AIM and NBO analysis reveal significant coordinate covalent bond character of the N⋅⋅⋅Si π-hole bond. Sharp differences are also noticed in the orbital interactions present in the N⋅⋅⋅Si and N⋅⋅⋅C tetrel bonds.
Keywords: AIM; NBO; N…Si bond; substitution effect; tetrel bond; π-hole bonding.
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