Comparison of ^±σ-hole and ^±R˙-hole interactions formed by tetrel-containing complexes: a computational study.

ABSTRACT: For the first time, unconventional ^±R˙-hole interactions were unveiled in tetrel-containing complexes. The nature and characteristics of ^±R˙-hole interactions were explored relative to their ^±σ-hole counterparts for ˙TF₃⋯ and W-T-F₃⋯B/R˙/A complexes (where T = C, Si, and Ge, W = H and F, B = Lewis bases, R˙ = free radicals, and A = Lewis acids). In an effort to thoroughly investigate such interactions, a plethora of quantum mechanical calculations, including molecular electrostatic potential (MEP), maximum positive electrostatic potential (V _s,max), point-of-charge (PoC), interaction energy, symmetry adapted perturbation theory (SAPT), and reduced density gradient-noncovalent interaction (RDG-NCI) calculations, were a

SUBMITTER: Ibrahim MAA 

PROVIDER: S-EPMC8694216 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature