A Cu(II) coordination compound constructed by mixed ligands of 1,10-phenanthroline and carboxylic acid: Synthesis, characterization and Hirshfeld surface analysis

Synthesis and full characterization of a new coordination compound, which was synthesized by mixed ligands under hydrothermal condition, namely [Cu(L)2(phen)2(H2O)2]·4H2O (1) (phen = 1,10-phenanthroline, H2L = 3-carboxy-1-carboxymethyl-2-oxidopyridinium). Cu(II) is six-coordinated in a slightly twisted [CuN2O4] octahedral geometry. 1 displays 2D supramolecular layer, which is further extended into a 3D network by the π-π stacking and hydrogen bonds. 3D Hirshfeld surface analysis is combined with 2D fingerprint plots to investigate the contribution of different intermolecular interactions within the crystal. DFT calculations are also performed. KEY WORDS: Cu(II), 1,10-phenanthroline, Coordination compound, Hirshfeld surface analysis, DFT calculation. Bull. Chem. Soc. Ethiop. 2025, 39(3), 437-446. DOI: https://dx.doi.org/10.4314/bcse.v39i3.4