Controlled morphology of a new 3D Co(II) metal–organic framework (Co-MOF) via green sonochemical synthesis: crystallography, Hirshfeld surface analysis

Nanostructures of a cobalt(II) metal–organic framework (MOF), denoted as 4,4′,4″-s-triazin-1,3,5-triyltri-p-aminobenzoate (TATAB) [[Co₂(TATAB)(OH)(H₂O)₂].H₂O.0.6O]_n {1}, were successfully synthesized using two different experimental techniques: solvothermal and sonochemical strategies. Remarkably, both methods yielded an identical crystal structure. Various characterization techniques, including powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), and Fourier transform infrared spectroscopy (FT-IR), were employed to analyze all the compounds. Compound contains cobalt ions (Co²⁺) that were determined to be six-coordinated through the analysis of single-crystal X-ray diffraction (SCXRD). The effect of various factors such as temperature, reaction time, reactant concentration, and ultrasonic energy on the synthesis and final morphology of the compounds obtained by sonochemical method was investigated. Finally, Hirshfeld surface analysis (HAS) of compound was conducted. The molecular descriptors obtained at the BLYP/6–311 + + g (d, p) level of theory framework indicate a unique electronic structure for this complex, characterized by low chemical hardness (η = 1.702 eV), high electrophilicity (ω = 3.637 eV), and a narrow HOMO–LUMO gap (1.55 eV). These descriptors suggest that this complex can be considered a favorable nucleophile in interactions with proteins.