<sup>±</sup> π‐Hole Interactions: A Comparative Investigation Based on Boron‐Containing Molecules
Mahmoud A. A. Ibrahim, Al‐shimaa S. M. Rady, Jabir H. Al‐Fahemi, Ebtisam M. Z. Telb, Saleh A. Ahmed, Ahmed M. Shawky, Nayra A. M. Moussa
Abstract
Abstract A comparative investigation for the versatility of sp 2 ‐hybridized trivalent triel‐containing molecules to engage in ± π‐hole interactions with Lewis base, Lewis acid, σ‐hole‐containing molecules, and lp‐hole‐containing molecules was dwelled using quantum mechanical calculations. According to the results, it was found that the − π‐hole interactions were more favorable than the + π‐hole ones, with larger negative interaction energies and shorter intermolecular distance. + π‐hole interactions with lp‐hole‐containing molecules were observed with larger substantial interaction energies than Lewis acids, and σ‐hole‐containing molecules varied from –0.65 to –5.18 kcal/mol. Quantum theory of atoms in molecules and noncovalent interaction index analyses revealed the noncovalent nature for ± π‐hole interactions. As well, symmetry‐adapted perturbation theory‐based energy decomposition analysis affirmed that electrostatic and dispersion forces controlled the − π‐hole interactions, whereas the + π‐hole analogs were dominated by dispersion forces only. These findings will be of advantage to the forthcoming studies in the materials and supramolecular chemistry.