Maqola

Synthesis, X‐ray Structure Investigation, Hirshfeld Surface Analysis and Theoretical Calculations of Metal Complexes on the Base of 2‐Aminobenzoxazole

Surayyo R. RazzaqovaNational University of Uzbekistan named after M. Ulugbek Almazar, University St. 4. Tashkent 100174 UzbekistanSabir Ali SiddiqueInstitute of Chemistry, The Islamia University of Bahawalpur Baghdad‐ul‐Jadeed Campus Bahawalpur 63100 PakistanJamoliddin N. TodjiyevNational University of Uzbekistan named after M. Ulugbek Almazar, University St. 4. Tashkent 100174 UzbekistanShakhnoza KadirovaNational University of Uzbekistan named after M. Ulugbek Almazar, University St. 4. Tashkent 100174 UzbekistanDilnoza RakhmonovaNational University of Uzbekistan named after M. Ulugbek Almazar, University St. 4. Tashkent 100174 UzbekistanAziz B. IbragimovInstitute of General and Inorganic Chemistry of the Uzbekistan Academy of Sciences M. Ulugbek Str. 77a Tashkent 700125 UzbekistanAdkhamjon S. NormamatovInstitute of General and Inorganic Chemistry of the Uzbekistan Academy of Sciences M. Ulugbek Str. 77a Tashkent 700125 UzbekistanAbror Kh. RuzmetovInstitute of General and Inorganic Chemistry of the Uzbekistan Academy of Sciences M. Ulugbek Str. 77a Tashkent 700125 UzbekistanYuldosh Yu. YakubovInstitute of General and Inorganic Chemistry of the Uzbekistan Academy of Sciences M. Ulugbek Str. 77a Tashkent 700125 UzbekistanБ. Т. ИбрагимовInstitute of Bioorganic Chemistry Uzbekistan Academy of Sciences M.Ulugbek Str., 83 Tashkent 100125 UzbekistanC. BalakrishnanHatem A. AbuelizzDepartment of Pharmaceutical Chemistry College of Pharmacy King Saud University Riyadh 11451 Saudi ArabiaRashad Al‐SalahiDepartment of Pharmaceutical Chemistry College of Pharmacy King Saud University Riyadh 11451 Saudi ArabiaJunkuo GaoSchool of Materials Science and Engineering Zhejiang Sci‐Tech University Hangzhou 310018 ChinaYouness El BakriDepartment of Theoretical and Applied Chemistry South Ural State University Lenin Prospect 76 Chelyabinsk 454080 Russian Federation

ChemistrySelectjournal2025en

ABI

Annotatsiya

Abstract The mixed‐ligand complexes of Co, Cu, and Cd with 2‐aminobenzoxazole (2AB) and Cl (complex 1 ), 2AB and acetic acid (complex 2 ), as well as 2AB and iodine (complex 3 ) have been synthesized, and their X‐ray structures are determined. In all three compounds, coordination takes place through the oxazole N atom in a monodentate fashion. The structures of all metal complexes are tetrahedral and displayed by identical formula [M(2AB) 2 (Al) 2 ], where M is Co, Cu, or Cd, while Al is auxiliary ligand Cl, acetic acid, or I. According to Hirshfeld surface analysis, significant molecular interactions are H⋯H ones, while second and third‐type main contacts are from X⋯H (X = Halogens) and C⋯H/H⋯C interactions; that is, in all three complexes intermolecular interactions between molecules are mostly hydrophobic. Computational studies of complexes 1 , 2, and 3 refined and confirmed the experimental geometric parameters. The electrical properties and charge transfer within the complexes have been explained via frontier molecular orbital (FMO) investigation. Chemically active regions were identified using localized orbital locator (LOL), electron localization function (ELF), and molecular electrostatic potential (MEP). The computed density of states (TDOS) offered insights into the interactions between ligand and metal ions of complexes, while natural bond orbital (NBO) analysis examined charge delocalization.

Mavzular

Metal complexes synthesis and properties Inorganic and Organometallic Chemistry Chemical Thermodynamics and Molecular Structure

Identifikatorlar

DOI: 10.1002/slct.202500087

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