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An MP2 computational study was undertaken for the XF···LiF-TF 3 CN (X = Li, H, Cl: T = Si, Ge) and LiF-TF 3 CN···XF (T = Si, Ge; XF = BeF 2 , BF 3 , SF 2 , PH 2 F, SiH 3 F, LiF, HF, ClF) series of complexes involving a strongly bound LiF-TF 3 CN molecular subunit, characterised by a strong bonding motif with an Si-F (or Ge-F) bond perpendicular to the LiF molecule. The effect of attachment of XF, to either the LiF or the CN end of the LiF-TF 3 CN moiety, was investigated and rationalised with the aid of the natural bond orbital (NBO) analyses and localised molecular orbital-energy decomposition analyses (LMO-EDA). These analyses allow for a comparison of the bonding features in these complexes and the relative strengths of the noncovalent interactions introduced by the model Lewis acids XF.

Noncovalent interactions in model molecular clusters containing the tetrel atoms Si and Ge