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 VS,min points of the carbenes, and the -Eint values of the complexes exhibit a general increasing tendency with the increase of the -VS,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 Eint values than the type-I complexes. The -Eint values of the type-I complexes exhibit a roughly increasing tendency with the increase of the T atomic number, and the -Eint values go in the order SnH3F > PbH3F > GeH3F > SiH3F > CH3F for most type-I complexes, which is consistent with the order of VS,max values of TH3F. Unlike type-I complexes, the -Eint values of the type-II complexes exhibit a zigzag tendency with the increase of the T atomic number, and the -Eint 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. [ABSTRACT FROM AUTHOR]