The differences and cooperativity between Ge (Sn)…O tetrel bonds and X (X = F, Cl, Br, and I) …O halogen bonds

Abstract

In recent years, intermolecular weak interactions especially tetrel bond and halogen bond have aroused widespread concern. However, as far as we know, the intermolecular weak interactions composed of TF3X (T = Ge, Sn; X = F, Cl, Br, and I) and H2O molecules are rarely studied. What’s interesting is that TF3X molecule as Lewis acid can form tetrel and halogen bonding with H2O molecule, respectively. In this paper, a theoretical study of the complexes formed by TF3X and H2O molecules has been performed at the MP2/aug-cc-pVTZ (PP) level. The results show that SnF3X molecule can form a stronger tetrel bond than that of GeF3X molecule, both SnF3X and GeF3X molecules form the halogen bond with similar strength. Energy decomposition indicates that these studied T (T = Ge, Sn)…O tetrel bonds and X (X = F, Cl, Br, and I)…O halogen bonds are connected by electrostatic interactions. In ternary systems, T…O tetrel bond and X…O halogen bond show anti-cooperativity.