Tetrel-bond interactions involving boron-substituted carbenes

The tetrel-bonded complexes formed between the selected boron-substituted carbenes and TH3F (T = C, Si, Ge, Sn, Pb) have been explored by using the high-level quantum chemical method. The binding sites of TH3F in the complexes are generally consistent with the positions of V-S,V-min points of the carbenes, and the -E-int values of the complexes exhibit a general increasing tendency with the increase of the -V-S,V-min values of the carbenes for a given TH3F. The complexes can be divided into the type-I and type-II groups. The type-I complexes are characterized by the 3c(B-C-B)?BD*(T-F) and BD(B-C)?BD*(T-F) orbital interactions, and the type-II complexes are characterized by the LP(C)?BD*(T-F) orbital interactions. The type-II complexes have more negative E-int values than the type-I complexes. The -E-int values of the type-I complexes exhibit a roughly increasing tendency with the increase of the T atomic number, and the -E-int values go in the order SnH3F > PbH3F > GeH3F > SiH3F > CH3F for most type-I complexes, which is consistent with the order of V-S,V-max values of TH3F. Unlike type-I complexes, the -E-int values of the type-II complexes exhibit a zigzag tendency with the increase of the T atomic number, and the -E-int values go in the order SiH3F > SnH3F > GeH3F > PbH3F > CH3F for type-II complexes. The AIM and SAPT analysis has been employed to explore the nature of the intermolecular interactions in these complexes.

Automated summary

The study investigates the tetrel-bonded complexes formed between boron-substituted carbenes and TH3F (T = C, Si, Ge, Sn, Pb) using a high-level quantum chemical method. The binding sites of TH3F in the complexes are consistent with the positions of V-S,V-min points of the carbenes, and the -E-int values of the complexes generally increase with the increase of the -V-S,V-min values of the carbenes. The complexes can be categorized into type-I and type-II, with type-II complexes having more negative E-int values than type-I complexes.