Browsing by Author "Oumaima , Ghodbane,"

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    Planarity-Driven Structure−Morphology Correlations in a Co(II) Benzoylacetonate: Comparative Insights across the [M(bzac) ] Family 2
    (2026) Oumaima , Ghodbane,
    ABSTRACT: Advancing structure−packing−morphology correlations in β-diketonate complexes provides a rigorous framework for how local coordination geometry propagates into supramolecular organization and ultimately governs macroscopic form. Within this context, we report the synthesis, single-crystal and powder X-ray diffraction analysis, targeted CSD mining, BFDH morphology modeling, and complementary quantum calculations of a new cobalt(II) benzoylacetonate, [Co(bzac) 2 ]. Accurate SC-XRD data at 100 K establish a centrosymmetric trans-CoO chromophore in P2 1 4 /n with a quasi square-planar coordination environment, while PXRD confirms phase purity. In the solid state, [Co(bzac) ] forms directionally coherent zigzag stacks consistent with its experimentally observed acicular habit. A comparative CSD-survey across [M(bzac) ] (M= Pb, Sn, Pdtrans, Pdcis, Cu) reveals metal-dependent variations in stereochemistry, chelate planarity, and packing, positioning the cobalt complex at the most planar and structurally coherent limit. BFDH analysis uncovers a monotonic increase in growth anisotropy culminating in [Co(bzac) 2 ], whose short π−π, metal−π, and C−H···π contacts rationalize its needlelike morphology. FTIR confirms enolization and O,O′-chelation, while UV−vis spectra display ligand-centered π → π* and n → π* transitions. DFT reproduces the experimental symmetry and electronic partitioning, and TD-DFT recovers the absorption envelope. Overall, the integrated SC-XRD ↔ CSD ↔ BFDH ↔ DFT workflow establishes [Co(bzac) 2 ] as a crystallographic, morphological, and electronic benchmark within the family.