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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
Ibrahim, M.A.A. Saeed, R.R.A. Shehata, M.N.I. Moussa, N.A.M. Soliman, M.E.S. Khan, Shahzeb El-Tayeb, M.A. Shoeib, T.
Ibrahim, M.A.A.
Saeed, R.R.A.
Shehata, M.N.I.
Moussa, N.A.M.
Soliman, M.E.S.
Khan, Shahzeb
El-Tayeb, M.A.
Shoeib, T.
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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.
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Date
2024-10-23
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Keywords
Group 16 compounds, Chalcogens, Molecular interactions, Noncovalent interactions, Binding energy
Citation
Ibrahim MAA, Saeed RRA, Shehata MNI, et al (2024) 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. ACS Omega. 9(44): 44448-44456