{"entity": "researcher", "timestamp": "2026-09-25T23:04:37.272Z", "family": "Shoeib", "given": "Tamer", "initials": "T", "orcid": "0000-0003-3512-1593", "affiliations": ["Department of Chemistry, The American University in Cairo, New Cairo 11835, Egypt."], "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/researcher/0dfccda74f154155bc8990c380352f6d.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/researcher/0dfccda74f154155bc8990c380352f6d"}}, "publications": [{"entity": "publication", "iuid": "9b40bbb91b824ab099cf0fcb33165012", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/publication/9b40bbb91b824ab099cf0fcb33165012.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/publication/9b40bbb91b824ab099cf0fcb33165012"}}, "title": "On the Versatility of the sp-, sp 2-, and sp 3-Hybridized Chalcogen-Bearing Molecules To Engage in Type I Chalcogen\u00b7\u00b7\u00b7Chalcogen Interactions: A Quantum Mechanical Investigation of Like\u00b7\u00b7\u00b7Like and Unlike Complexes.", "authors": [{"family": "Ibrahim", "given": "Mahmoud A A", "initials": "MAA", "orcid": "0000-0003-4819-2040", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/78228b01515440ecbeae7e71c74a5f85.json"}}, {"family": "Saeed", "given": "Rehab R A", "initials": "RRA"}, {"family": "Shehata", "given": "Mohammed N I", "initials": "MNI", "orcid": "0000-0002-3334-6070", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/d9c0463bd0ca42538a6a85f50a675d24.json"}}, {"family": "Moussa", "given": "Nayra A M", "initials": "NAM", "orcid": "0000-0003-3712-7710", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/cfba2f41d557426182db9795a24c5731.json"}}, {"family": "Soliman", "given": "Mahmoud E S", "initials": "MES", "orcid": "0000-0002-8711-7783", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/df45aea008f04b1084e30e065e3721ee.json"}}, {"family": "Khan", "given": "Shahzeb", "initials": "S", "orcid": "0000-0002-3464-5435", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/e8fcefd745744637a9ea9bc82f219eb2.json"}}, {"family": "El-Tayeb", "given": "Mohamed A", "initials": "MA"}, {"family": "Shoeib", "given": "Tamer", "initials": "T", "orcid": "0000-0003-3512-1593", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/0dfccda74f154155bc8990c380352f6d.json"}}], "type": "journal article", "published": "2024-11-05", "journal": {"title": "ACS Omega", "issn": "2470-1343", "volume": "9", "issue": "44", "pages": "44448-44456", "issn-l": "2470-1343"}, "abstract": "The predilection of sp-, sp 2-, and sp 3-hybridized chalcogen-bearing molecules to engage in type I chalcogen\u00b7\u00b7\u00b7chalcogen interactions was comparatively unveiled in like\u00b7\u00b7\u00b7like/unlike CY\u00b7\u00b7\u00b7YC, YCY\u00b7\u00b7\u00b7YCY, and F2Y\u00b7\u00b7\u00b7YF2 (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; sp 2- (i.e., YCY\u00b7\u00b7\u00b7YCY) > sp- (i.e., CY\u00b7\u00b7\u00b7YC) > sp 3- (i.e., F2Y\u00b7\u00b7\u00b7YF2) hybridized complexes, except the like\u00b7\u00b7\u00b7like oxygen-bearing complexes. Instead, the highest negative binding energy values were detected for the OCO\u00b7\u00b7\u00b7OCO followed by those of the F2O\u00b7\u00b7\u00b7OF2 and CO\u00b7\u00b7\u00b7OC complexes. Furthermore, the like\u00b7\u00b7\u00b7like 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\u00b7\u00b7\u00b7chalcogen 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\u00b7\u00b7\u00b7chalcogen interactions, leading to increased progress in various domains regarding drug design and materials science.", "doi": "10.1021/acsomega.4c05963", "pmid": "39524661", "labels": [], "xrefs": [{"db": "pmc", "key": "PMC11541515"}], "notes": [], "created": "2026-09-23T13:22:13.370Z", "modified": "2026-09-23T13:22:13.545Z"}]}