Preparation of Novel Nano-Sized [ZnI₂(Im)₂] via Sonochemical Synthesis: Crystallography, Hirshfeld Surface Analysis and Molecular Docking
نویسندگان
1 Advanced Surface Engineering and Nano Materials Research Center, Department of Chemistry, Ahv. C., Islamic Azad University, Ahvaz, I.R. IRAN
2 Department of Chemistry, Ahv. C., Islamic Azad University, Ahvaz, I.R. IRAN
3 Department of Chemistry, Sr. C., Islamic Azad University, Ahvaz, I.R. IRAN
4 Advanced Surface Engineering and Nano Materials Research Center, Department of Chemistry, Ahv. C., Islamic Azad University, Ahvaz, I.R. IRAN
doi
10.30492/ijcce.2025.2057690.7071چکیده
A nano-sized Zn(II) coordination complex, [ZnI₂(Im)₂] (1), was successfully synthesized through both solvothermal and sonochemical routes, resulting in an identical crystalline form. Comprehensive characterization using PXRD, SEM, FT-IR, and SCXRD confirmed the N₂I₂ tetrahedral coordination environment around the Zn(II) center. Our efficient examination uncovered that sonochemical parameters like time and temperature altogether affect the material's morphology. Hirshfeld surface analysis pinpointed the dominant non-covalent interactions responsible for crystal packing stabilization. Furthermore, DFT calculations and molecular docking studies explored the complex's biological relevance. Significantly, complex 1 demonstrated a favorable binding affinity of –20.6 kJ /mol at the colchicine-binding site of tubulin, indicating its potential as an anticancer agent, facilitated by H–H-bonding, π–π, as well as electrostatic interactions. This integrative research establishes a robust structure-function correlation for a Zn(II)-imidazole system, showcasing its diverse synthetic pathways, distinct structural properties, and promising bioactive capabilities.
