Synthesis, Crystal Structure, Hirshfeld Surface, RDG, ELF, LOL, DFT, and Molecular Docking Studies of a Binuclear Copper(II) Carboxylate Complex
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| Natura: | Artículo Open Access |
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Wiley
2026
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| _version_ | 1867007143753809920 |
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| author | Abiodun Atoyebi Ajibola Mehran Feizi‐Dehnayebi Senem Akkoc Lesław Sieroń Waldemar Maniukiewicz |
| author_facet | Abiodun Atoyebi Ajibola Mehran Feizi‐Dehnayebi Senem Akkoc Lesław Sieroń Waldemar Maniukiewicz Abiodun Atoyebi Ajibola Mehran Feizi‐Dehnayebi Senem Akkoc Lesław Sieroń Waldemar Maniukiewicz |
| collection | Wiley Open Access |
| contents | Synthesis, Crystal Structure, Hirshfeld Surface, RDG, ELF, LOL, DFT, and Molecular Docking Studies of a Binuclear Copper(II) Carboxylate Complex Abiodun Atoyebi Ajibola Mehran Feizi‐Dehnayebi Senem Akkoc Lesław Sieroń Waldemar Maniukiewicz ChemistryOpen This study describes the fabrication and examination of binuclear copper(II) phenylacetate (PAA) complex with metronidazole (mnz), formulated as [Cu 2 (μ‐PAA) 4 (mnz) 2 ](mnz) 2 (H 2 O) 2 ( 1 ). The complex was synthesized at room temperature and the product was characterized via FTIR, UV–Vis, and PXRD. The single‐crystal X‐ray diffraction of complex 1 reveals that it crystallizes in the triclinic space group P‐1. The SCXRD illustrated that complex 1 adopts a bidentate bridging mode with an almost ideal square‐pyramidal geometry ( τ 5 descriptor). Complex 1 is stabilized by extended hydrogen‐bonding networks, as confirmed by Hirshfeld surface analysis and 2D fingerprint plots. Quantitative analysis demonstrated that H···H interactions dominate the crystal packing (49.6% in 1 ), indicating that van der Waals forces are the major contributors to solid‐state stability. DFT calculations confirmed the structural stability and electronic features of the binuclear copper complex. FMO analysis revealed a narrow HOMO–LUMO energy gap (1.39 eV), indicating enhanced electronic responsiveness and chemical reactivity. RDG analysis indicated that molecular stability arises from a balance of coordination‐driven attractive interactions, weak dispersive forces, and localized steric effects. Furthermore, docking study against the SARS‐CoV‐2 main protease showed favorable binding affinity (−7.97 kcal/mol), suggesting potential biological relevance of the complex as a metal‐based bioactive scaffold. 10.1002/open.70231 http://creativecommons.org/licenses/by/4.0/ |
| doi_str_mv | 10.1002/open.70231 |
| format | Artículo Open Access |
| id | wiley_oa_10_1002_open_70231 |
| institution | Wiley Open Access |
| license_str_mv | http://creativecommons.org/licenses/by/4.0/ |
| publishDate | 2026 |
| publisher | Wiley |
| record_format | wiley_oa |
| spellingShingle | Synthesis, Crystal Structure, Hirshfeld Surface, RDG, ELF, LOL, DFT, and Molecular Docking Studies of a Binuclear Copper(II) Carboxylate Complex Abiodun Atoyebi Ajibola Mehran Feizi‐Dehnayebi Senem Akkoc Lesław Sieroń Waldemar Maniukiewicz ChemistryOpen Synthesis, Crystal Structure, Hirshfeld Surface, RDG, ELF, LOL, DFT, and Molecular Docking Studies of a Binuclear Copper(II) Carboxylate Complex Abiodun Atoyebi Ajibola Mehran Feizi‐Dehnayebi Senem Akkoc Lesław Sieroń Waldemar Maniukiewicz ChemistryOpen This study describes the fabrication and examination of binuclear copper(II) phenylacetate (PAA) complex with metronidazole (mnz), formulated as [Cu 2 (μ‐PAA) 4 (mnz) 2 ](mnz) 2 (H 2 O) 2 ( 1 ). The complex was synthesized at room temperature and the product was characterized via FTIR, UV–Vis, and PXRD. The single‐crystal X‐ray diffraction of complex 1 reveals that it crystallizes in the triclinic space group P‐1. The SCXRD illustrated that complex 1 adopts a bidentate bridging mode with an almost ideal square‐pyramidal geometry ( τ 5 descriptor). Complex 1 is stabilized by extended hydrogen‐bonding networks, as confirmed by Hirshfeld surface analysis and 2D fingerprint plots. Quantitative analysis demonstrated that H···H interactions dominate the crystal packing (49.6% in 1 ), indicating that van der Waals forces are the major contributors to solid‐state stability. DFT calculations confirmed the structural stability and electronic features of the binuclear copper complex. FMO analysis revealed a narrow HOMO–LUMO energy gap (1.39 eV), indicating enhanced electronic responsiveness and chemical reactivity. RDG analysis indicated that molecular stability arises from a balance of coordination‐driven attractive interactions, weak dispersive forces, and localized steric effects. Furthermore, docking study against the SARS‐CoV‐2 main protease showed favorable binding affinity (−7.97 kcal/mol), suggesting potential biological relevance of the complex as a metal‐based bioactive scaffold. 10.1002/open.70231 http://creativecommons.org/licenses/by/4.0/ |
| title | Synthesis, Crystal Structure, Hirshfeld Surface, RDG, ELF, LOL, DFT, and Molecular Docking Studies of a Binuclear Copper(II) Carboxylate Complex |
| topic | ChemistryOpen |
| url | https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/open.70231 |