Unusual chalcogen⋯chalcogen interactions in like⋯like and unlike YCY⋯YCY complexes (Y = O, S, and Se)

Mahmoud A. A. Ibrahim; Mohammed N. I. Shehata; Mahmoud E. S. Soliman; Mahmoud F. Moustafa; H. R. Abd El-Mageed; Nayra A. M. Moussa

doi:10.1039/D1CP02706A

Unusual chalcogen⋯chalcogen interactions in like⋯like and unlike YCY⋯YCY complexes (Y = O, S, and Se)†

Mahmoud A. A. Ibrahim,

*^a Mohammed N. I. Shehata,^a Mahmoud E. S. Soliman,

^b Mahmoud F. Moustafa,^cd H. R. Abd El-Mageed^e and Nayra A. M. Moussa

^a

Author affiliations

* Corresponding authors

^a Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt
E-mail: m.ibrahim@compchem.net

^b Molecular Bio-computation and Drug Design Lab, School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4000, South Africa

^c Department of Biology, College of Science, King Khalid University, Abha 9004, Saudi Arabia

^d Department of Botany & Microbiology, Faculty of Science, South Valley University, Qena 83523, Egypt

^e Micro-Analysis, Environmental Research and Community Affairs Center (MAESC), Faculty of Science, Beni-Suef University, Beni-Suef 62511, Egypt

Abstract

Chalcogen⋯chalcogen interactions were investigated within four types of like⋯like and unlike Y [double bond, length as m-dash] CY⋯YCY complexes (where Y = O, S, or Se). A plethora of quantum mechanical calculations, including molecular electrostatic potential (MEP), surface electrostatic potential extrema, point-of-charge (PoC), quantum theory of atoms in molecules (QTAIM), noncovalent interaction (NCI), and symmetry-adapted perturbation theory-based energy decomposition analysis (SAPT-EDA) calculations, were executed. The energetic findings revealed a preferential tendency of the studied chalcogen-bearing molecules to engage in type I, II, III, or IV chalcogen⋯chalcogen interactions. Notably, the selenium-bearing molecules exhibited the most potent ability to favorably participate in all the explored chalcogen⋯chalcogen interactions. Among like⋯like complexes, type IV interactions showed the most favorable negative binding energies, whereas type III interactions exhibited the weakest binding energies. Unexpectedly, oxygen-containing complexes within type IV interactions showed an alien pattern of binding energies that decreased along with an increase in the chalcogen atomic size level. QTAIM analysis provided a solo BCP, via chalcogen⋯chalcogen interactions, with no clues as to any secondary ones. SAPT-EDA outlined the domination of the explored interactions by the dispersion forces and indicated the pivotal shares of the electrostatic forces, except type III σ-hole⋯σ-hole and di-σ-hole interactions. These observations demonstrate in better detail all the types of chalcogen⋯chalcogen interactions, providing persuasive reasons for their more intensive use in versatile fields related to materials science and drug design.

Physical Chemistry Chemical Physics

Unusual chalcogen⋯chalcogen interactions in like⋯like and unlike YCY⋯YCY complexes (Y = O, S, and Se)†

Abstract

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Unusual chalcogen⋯chalcogen interactions in like⋯like and unlike YCY⋯YCY complexes (Y = O, S, and Se)

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