Мақола

Hydrogen-bond-directed supramolecular assembly and interaction energy framework in a new dicopper(II) acetate–pyridine-4-carboxamide paddlewheel complex

Gulandom Bahodirovna SadullaevaInstitute of General and Inorganic Chemistry , Uzbekistan Academy of Sciences , Mirzo Ulugbek Str., 77a, 100170 , Tashkent , UzbekistanИбрагимова Мавлуда РузметовнаInstitute of General and Inorganic Chemistry , Uzbekistan Academy of Sciences , Mirzo Ulugbek Str., 77a, 100170 , Tashkent , UzbekistanAraveti Aditya PrasadDepartment of Chemistry , CMR Technical Campus , Kandlakoya, Medchal , Hyderabad , Telangana 501401 , IndiaLutfulla BozorovTermez State Pedagogical Institute , At-Termiziy Str. , Termez 190111 , UzbekistanSadridin EshkaraevDepartment of Medicine , Termez University of Economics and Service , Termez 190111 , UzbekistanMadumar MusurmonovKimyo International University , 156 Shota Rustaveli Street, 100121 , Tashkent , UzbekistanAdkhamjon Sadullayevich NormamatovDepartment of Chemistry , National University of Uzbekistan Named After Mirzo Ulugbek , 100174 , Tashkent , UzbekistanBakhtiyar Tulaganovich IbragimovInstitute of Bioorganic Chemistry , Uzbekistan Academy of Sciences , Mirzo Ulugbek Str., 83, 100125 , Tashkent , UzbekistanYakubov Davron RuslanovichDepartment of General Surgery , Tashkent State Medical University , Almazar, 100109 , Tashkent , UzbekistanAziz Bakhtiyarovich IbragimovDepartment of Medicine , Termez University of Economics and Service , Termez 190111 , UzbekistanBalakrishnan ChellakarunguInstitute of General and Inorganic Chemistry , Uzbekistan Academy of Sciences , Mirzo Ulugbek Str., 77a, 100170 , Tashkent , Uzbekistan

2026en

ABI

Аннотация

Abstract A new solvated dicopper(II) paddlewheel complex, [Cu 2 (μ-OAc) 4 (4-pca) 4 ]·2DMF·2H 2 O, has been synthesized by slow solution crystallization and structurally characterized by single-crystal X-ray diffraction. The complex crystallizes in the triclinic space group P <m:math xmlns:m="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <m:mrow> <m:mover accent="true"> <m:mn>1</m:mn> <m:mo>̅</m:mo> </m:mover> </m:mrow> </m:math> $&#x305;{1}$ and contains a centrosymmetric dicopper(II) paddlewheel unit located about a crystallographic inversion centre. The acetate ligands adopt the characteristic syn – syn carboxylate bridging mode, generating a classical Cu 2 (OAc) 4 core with axial coordination by pyridine-4-carboxamide ligands. The amide functionality promotes the formation of an extended supramolecular assembly through cooperative O–H⋯O, N–H⋯O and C–H⋯O hydrogen-bonding interactions together with π–π stacking between aromatic rings. Hirshfeld surface analysis reveals that H⋯H (41.6 %) and O⋯H/H⋯O (32.0 %) contacts dominate the molecular packing, while interaction energy framework calculations indicate significant dispersion and electrostatic contributions to lattice stabilization ( E tot = −207.4 kJ mol −1 ). FT-IR, Raman and UV–Vis spectroscopic analyses confirm coordination through acetate oxygen and pyridine nitrogen donors, supporting distorted square-pyramidal geometry around the Cu(II) centres. Density functional theory calculations reveal a relatively small HOMO–LUMO separation (0.816 eV), indicating appreciable electronic polarization within the coordination framework. Powder X-ray diffraction confirms phase purity and thermal analysis reveals stepwise solvent loss prior to decomposition of the paddlewheel framework.

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DOI: 10.1515/zkri-2026-0022

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