Ï€-Hole interactions of group III-VIII elements-bearing dimers and trimers: a comprehensive ab initio study

Funding Sponsor

King Saud University

Author's Department

Chemistry Department

Fifth Author's Department

Chemistry Department

Find in your Library

https://doi.org/10.1007/s11696-024-03881-w

All Authors

Mahmoud A.A. Ibrahim Karolen B.N. Gendy Rehab R.A. Saeed Mohammed N.I. Shehata Tamer Shoeib Nayra A.M. Moussa Mohamed A. El-Tayeb Shahzeb Khan Mahmoud E.S. Soliman

Document Type

Research Article

Publication Title

Chemical Papers

Publication Date

3-1-2025

doi

10.1007/s11696-024-03881-w

Abstract

π-Hole interactions of group III-VIII fourth- and fifth-row elements-bearing molecules in the trigonal planar geometry with NCH Lewis base were comparatively investigated in the fashion of dimeric and trimeric forms. On this basis, the TrF3/TF2O/ZO2F/YO3/XO2N/AeN2O∙∙∙NCH and ∙∙∙(NCH)2 complexes were utilized and subjected to a wide variety of ab initio computations. Basically, the electrostatic potential findings announced that all studied molecules had observable π-holes with variable sizes, which generally elevated according to the atomic size of the central atom (i.e., π-hole donor). From the energetic outcomes, all the studied complexes had significant interaction energy with values ranging from − 6.84 to − 35.49 kcal/mol, where more negative values were noticed for the trimeric complexes than the dimeric counterparts. Among the investigated complexes, the most favorable interaction energies were dedicated to the triel-bearing complexes. Quantum theory of atoms in molecules analysis assured the partial covalent nature for the majority of the investigated interactions. The calculated electronic parameters and global indices of reactivity confirmed the occurrence of π-hole interactions within the studied complexes. These annotations could be a cornerstone for upcoming crystal engineering and supramolecular chemistry experiments.

First Page

1657

Last Page

1671

Link to Full Text
Find this item online

Share

COinS