Unusual chalcogen⋯chalcogen interactions in like⋯like and unlike YCY⋯YCY complexes (Y = O, S, and Se). Issue 5 (24th January 2022)

• Record Type: Journal Article
• Authors: Ibrahim, Mahmoud A. A.; Shehata, Mohammed N. I.; Soliman, Mahmoud E. S.; Moustafa, Mahmoud F.; El-Mageed, H. R. Abd; Moussa, Nayra A. M.
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 5(2022)
• Page Start: 3386
• Page End: 3399
• Publication Date: 2022-01-24
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp02706a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Chalcogen⋯chalcogen interactions were divided into four types of like⋯like and unlike Y C Y⋯Y C Y complexes (where Y = O, S, or Se). Abstract : Chalcogen⋯chalcogen interactions were investigated within four types of like⋯like and unlike Y C Y⋯Y C Y 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.