On the Versatility of the sp-, sp2-, and sp3-Hybridized Chalcogen-Bearing Molecules To Engage in Type I Chalcogen···Chalcogen Interactions: A Quantum Mechanical Investigation of Like···Like and Unlike Complexes

Funding Sponsor

King Saud University

Fifth Author's Department

Chemistry Department

Find in your Library

https://doi.org/10.1021/acsomega.4c05963

All Authors

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

Document Type

Research Article

Publication Title

ACS Omega

Publication Date

1-1-2024

doi

10.1021/acsomega.4c05963

Abstract

The predilection of sp-, sp2-, and sp3-hybridized chalcogen-bearing molecules to engage in type I chalcogen···chalcogen interactions was comparatively unveiled in like···like/unlike CY···YC, YCY···YCY, and F2Y···YF2 (where Y = O, S, and Se) complexes, respectively. Upon the optimized monomers, a potential energy surface (PES) scan was conducted to pinpoint the most favorable complexes. The energetic findings unveiled the ability of the investigated systems to engage in the interactions under study with binding energy values ranging from −0.36 to −2.33 kcal/mol. Notably, binding energies were disclosed to align in the posterior sequence; sp2- (i.e., YCY···YCY) > sp- (i.e., CY···YC) > sp3- (i.e., F2Y···YF2) hybridized complexes, except the like···like oxygen-bearing complexes. Instead, the highest negative binding energy values were detected for the OCO···OCO followed by those of the F2O···OF2 and CO···OC complexes. Furthermore, the like···like selenium-bearing complexes demonstrated the most considerable binding energies compared to the other investigated complexes. Remarkably, the quantum theory of atoms in molecules and noncovalent interaction index analyses revealed the highly directional and closed-shell nature of the investigated chalcogen···chalcogen interactions. Symmetry adapted-perturbation theory findings outlined the dispersion forces as the commanding forces for all the studied complexes. These observations will provide convincing justifications for the nature of chalcogens within type I chalcogen···chalcogen interactions, leading to increased progress in various domains regarding drug design and materials science.

This document is currently not available here.

Find this item online

Share

COinS