Structural and Computational Insights into New Nano-sized Cu(II) Metal- Organic Coordination Particles: Synthesis, Crystal Analysis, and Hirshfeld Surface Analysis
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The synthesis of novel nano-structures of a Cu(II) metal-organic coordination complex (MOC), referred to as [Cu 2 (ox)(phen) 2 (H 2 O) 2 ](NO 3 ) 2 {1}, where ox =C 2 O 4 -2 (oxalate) and phen= C 12 H 8 N 2 (1,10-Phenanthroline), was accomplished using two distinct experimental approaches: solvothermal as well as sonochemical techniques. Notably, both methods resulted in the formation of an identical crystalline structure. A range of characterization techniques, including Powder X-ray diffraction (PXRD), Scanning Electron Microscopy (SEM), and Fourier Transform Infrared Spectroscopy (FT-IR), were utilized to analyze the compounds. The complex is characterized by single-crystal X-ray diffraction (SCXRD) which is shown Cu atoms (Cu 2+ ) that are 5-coordinated. The effects of various parameters, including sonication time and temperature, were examined for the final morphology of the compounds produced by the sonochemical method. Ultimately, a Hirshfeld Surface Analysis (HSA) was conducted on the 1 . Analyzing geometric and electronic using DFT/PBE/6-311++G*/lanl2dz level of theory shows that the Cu(II) structure with the high chemical softness (2.03eV) has a high tendency for interacting with the protein of prostate cancer, E int =-16.7 kJ mol -1 ; this interaction involves electrostatic, hydrogen, and steric.
