Synthesis, crystal structure, Hirshfeld surface and DFT analysis of bis(4-oxo-4-phenylbut-2-en-2-olato-κ ² <i>O</i> , <i>O</i> ′)copper(II)

In the title compound, [Cu(C 10 H 9 O 2 ) 2 ], which crystallizes in space group P 2 1 / n , the central Cu II ion is four-coordinate and closely approaches an ideal square-planar geometry: Cu—O = 1.9173 (18)–1.920 (2) Å, O—Cu—O = 93.34 (7)°, τ 4 = 0.00, CShM(square-planar) = 0.085. The crystal packing features offset chains along [011] consolidated by π–π interactions [ Cg ... Cg = 3.1293 (1) Å], weak π–metal contacts [ Cg ...Cu = 3.390 (2) Å], and C—H...O contacts; Hirshfeld surface analysis shows dominant H...H contacts (54.8%), followed by H...C (18.8%) and O...H (11.3%). DFT (UB3LYP, ECP on Cu) yields E (HOMO) = −6.19 eV, E (LUMO) = −1.83 eV, Δ E = 4.36 eV; the HOMO has a significant metal contribution while the LUMO is ligand π* in character, indicating mixed metal-to-ligand charge-transfer (MLCT)/ligand-centered transitions and high electronic stability.

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