X-ray diffraction, IR spectrum, optical properties, AIM, NBO, RDG, HS, Fukui function, biological and molecular docking analysis of a novel hybrid compound (C9H15N3)[CuCl4(H2O)]

The paper reports the preparation and structural characterization of a novel hybrid complex (C9H15N3)[CuCl4(H2O)] grown by slow evaporation technique in aqueous solution at room temperature characterized X-ray diffraction, spectroscopy measurement, optical absorption, photoluminescence proprieties, Hirshfeld surface analysis, thermal biological study. title organic-inorganic material, (C9H15N3)[CuCl4(H2O)], crystallizes monoclinic space group P21/n. crystal arrangement consists [CuCl4(H2O)]n2n? chains spreading alone c axis x= 1/2 y= 1/2. To build three-dimensionality structure, organic cations are linked to through hydrogen bond type N – H···Cl, OW1 H···Cl C H···Cl. new prepared compound was screened for its antioxidant activity. Photoluminescence proprieties were also reported. nature proportion contacts rapport enrichment packing studied surfaces. vibrational properties FT-IR UV–VIS spectral analyses present have been researched theoretical calculations. Energy gap (Eg) molecule found using LUMO HOMO calculation. local reactivity (Fukui functions) evaluated identify reactive sites protonated part. Intermolecular interactions analyzed molecular electrostatic potential (MEPS), reduced density gradient (RDG), natural orbital (NBO) topological AIM analysis (ATD/TG) reveals decomposition compound. NBO shows that maximum energy is equal 37.61 Kcal.mol?1 confirmed charge transfer between inorganic groups. activation thermodynamic parameters calculated DFT/ B3LYP/LanL2DZ. measurements (PL) showed two peaks around 331 393 nm. activities investigated DPPH ABTS tests. Finally, docking studies conducted predict 2PPCU anti-tubercular activity as therapeutic target anticancer treatment against transaminase- Bio A VEGFR-2 kinase inhibitor respectively PDB's.