Planarity-Driven Structure−Morphology Correlations in a Co(II) Benzoylacetonate: Comparative Insights across the [M(bzac) ] Family 2
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Date
2026
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Abstract
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.