Strong bonding motif in model molecular clusters containing tetrel atoms

Abstract

A strong bonding motif was identified in the model clusters FSiH3-xFx…FLi (x = 0–3), FSiF3…FLi and FGeF3…FLi, where the F-Si/F-Ge and F-Li molecular axes are perpendicular to each other. This orientation leads to a covalent bond between Si/Ge and F (of LiF), facilitated by the intital tetrel bond between these two atomic centers, as well as a strong electrostatic interaction between the Li atom and the two nearest F (or H) atoms surrounding the tetrel atom. The bonding in these clusters was investigated and rationalized. This motif was also observed in the related NCSiF3…FLi cluster and its derivatives.