Unusual chalcogenâ¯chalcogen interactions in likeâ¯like and unlike YîCîYâ¯YîCîY complexes (Y = O, S, and Se).
Phys Chem Chem Phys
; 24(5): 3386-3399, 2022 Feb 02.
Article
em En
| MEDLINE
| ID: mdl-35072679
ABSTRACT
Chalcogenâ¯chalcogen interactions were investigated within four types of likeâ¯like and unlike YîCîYâ¯YîCîY 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 chalcogenâ¯chalcogen interactions. Notably, the selenium-bearing molecules exhibited the most potent ability to favorably participate in all the explored chalcogenâ¯chalcogen interactions. Among likeâ¯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 chalcogenâ¯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-holeâ¯σ-hole and di-σ-hole interactions. These observations demonstrate in better detail all the types of chalcogenâ¯chalcogen interactions, providing persuasive reasons for their more intensive use in versatile fields related to materials science and drug design.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Egito