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.

近年来，分子间的弱相互作用，尤其是t特键和卤素键引起了人们的广泛关注。然而，据我们所知，很少研究由TF ₃ X（T = Ge，Sn; X = F，Cl，Br，I）和H ₂ O分子组成的分子间弱相互作用。有趣的是，作为路易斯酸的TF ₃ X分子可以分别与H ₂ O分子形成蝶形和卤素键。在本文中，已经在MP2 / aug-cc-pVTZ（PP）水平上对TF ₃ X和H ₂ O分子形成的配合物进行了理论研究。结果表明的SnF ₃ X分子可以形成更强tetrel键比GEF的₃X分子，SnF ₃ X和GeF ₃ X分子均形成具有相似强度的卤素键。能量分解表明，这些已研究的T（T = Ge，Sn）…O锡铁键和X（X = F，Cl，Br和I）…O卤素键通过静电相互作用连接。在三元体系中，T…O锡醛键和X…O卤素键显示出反合作性。