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)]

Autor: Afef Gannouni, Wiem Tahri, Thierry Roisnel, Kefi Riadh
Přispěvatelé: Faculté des Sciences de Bizerte [Université de Carthage], Université de Carthage - University of Carthage, Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Tunisian Ministry of Higher Education Scientific Research
Rok vydání: 2023
Předmět:
Zdroj: Journal of Molecular Structure
Journal of Molecular Structure, 2023, 1271, pp.134094. ⟨10.1016/j.molstruc.2022.134094⟩
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2022.134094
Popis: International audience; 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 and characterized by X-ray diffraction, spectroscopy measurement, optical absorption, photoluminescence proprieties, Hirshfeld surface analysis, thermal and biological study. The title organic-inorganic material, (C9H15N3)[CuCl4(H2O)], crystallizes in monoclinic space group P21/n. The crystal arrangement consists of [CuCl4(H2O)]n 2n - chains spreading alone c axis at x = 1/2 and y = 1/2. To build the three-dimensionality of the structure, the organic cations are linked to the chains through hydrogen bond type N - H middotmiddotmiddotCl, OW1 - H middotmiddotmiddotCl and C - H middotmiddotmiddotCl. The new prepared compound was screened for its antioxidant activity. The Photoluminescence proprieties were also reported. The nature and proportion of contacts and the rapport of enrichment in the crystal packing were studied by the Hirshfeld surfaces. The vibrational properties FT-IR and UV-VIS spectral analyses of present compound have been researched by theoretical calcula-tions. Energy gap (Eg) of the molecule was found using LUMO and HOMO calculation. The local reactivity analyses (Fukui functions) were evaluated to identify the reactive sites in the protonated organic part. In-termolecular interactions were analyzed by molecular electrostatic potential surface (MEPS), the reduced density gradient (RDG), natural bond orbital (NBO) and topological AIM are reported. The thermal anal-ysis (ATD/TG) reveals the decomposition of title compound. The NBO analysis of title compound shows that the maximum energy is equal to 37.61 Kcal.mol -1 confirmed the charge transfer between organic and inorganic groups. The activation of thermodynamic parameters is calculated by DFT/ B3LYP/LanL2DZ. Photoluminescence measurements (PL) showed two peaks at around 331 and 393 nm. The biological ac-tivities of (C9H15N3)[CuCl4(H2O)] were investigated by DPPH and ABTS tests. Finally, docking studies have been conducted to predict 2PPCU anti-tubercular activity and as a potential therapeutic target for anti-cancer treatment against transaminase-Bio A and VEGFR-2 kinase inhibitor respectively type PDB's.(c) 2022 Elsevier B.V. All rights reserved.
Databáze: OpenAIRE
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