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Updated: May 5, 2026
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Synthesis, crystal structure, Hirshfeld surface and DFT analysis of bis-(4-oxo-4-phenyl-but-2-en-2-olato-κ2
Kyzlarkhan Siddikova1, Sardor Murodov2,3, Daminbek Ziyatov2,3
1Karshi State Technical University, 225 Mustaqillik Avenue, Karshi City, Kashkadarya region, Uzbekistan.
Abstract:
In the title compound, [Cu(C10H9O2)2], which crystallizes in space group P21/n, the central CuII 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)°, τ4 = 0.00, CShM(square-planar) = 0.085. The crystal packing features offset chains along [011] consolidated by π-π inter-actions [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, ΔE = 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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