On the Potentiality of X-T-X₃ Compounds (T = C, Si, and Ge, and X = F, Cl, and Br) as Tetrel- and Halogen-Bond Donors.

ABSTRACT: The versatility of the X-T-X₃ compounds (where T = C, Si, and Ge, and X = F, Cl, and Br) to participate in tetrel- and halogen-bonding interactions was settled out, at the MP2/aug-cc-pVTZ level of theory, within a series of configurations for (X-T-X₃)₂ homodimers. The electrostatic potential computations ensured the remarkable ability of the investigated X-T-X₃ monomers to participate in σ-hole halogen and tetrel interactions. The energetic findings significantly unveil the favorability of the tetrel···tetrel directional configuration with considerable negative binding energies over tetrel···halogen, type III halogen···halogen, and type II halogen···halogen analogs. Quantum theory of atoms in molecules and noncovalent interaction analyses were ac

SUBMITTER: Ibrahim MAA 

PROVIDER: S-EPMC8320108 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature