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, ShahzebEl-Tayeb, M.A.Shoeib, T.2024-11-202024-11-202024-10-23Ibrahim 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): 44448-44456http://hdl.handle.net/10454/20119YesThe 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.en© 2024 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY-NC-ND 4.0Group 16 compoundsChalcogensMolecular interactionsNoncovalent interactionsBinding energyOn 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 ComplexesArticlehttps://doi.org/10.1021/acsomega.4c05963CC-BY-NC