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)]

International audienceThe 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

Synthesis and characterization of a hybrid material (C10H28N4) [CoCl4]2 using Hirshfeld surface, vibrational and optical spectroscopy, DFT calculations and biological activities

International audienceThe preparation and structural characterization of a new complex compound (C10H28N4) [CoCl4]2 (abbreviated BAPCO) were reported. The crystal was grown by the room temperature slow evaporation method and characterized by single crystal X-Ray diffraction. The functional groups present in BAPCO were characterized by several techniques such as FT-IR, UV-Vis absorption and photoluminescence spectroscopy, thermal measurement, Hirshfeld surface analysis and DFT investigation. The title compound crystallizes in the P21/n space group of the monoclinic system with the following cell parameters: a = 18.5765(11) Å, b = 7.1390(4) Å, c = 18.6346(11) Å, β = 110.858(3)°, Z = 4 and V = 2309.3(2) Å3. The structure consists of an alternation along the a-axis of organic layers formed by [C10H28N4]4+cations and inorganic layers built up of isolated tetrahedral [CoCl4]2−. The crystal cohesion is ensured by a network of Nsingle bondH … Cl and Csingle bondH … Cl hydrogen bonds. Vibrational and optical properties were explored by means of experimental techniques along with DFT and TDDFT calculations. Furthermore, frontier molecular orbital analysis (HOMO-LUMO) was accomplished to understand the chemical stability of BAPCO, and the activation of thermodynamic parameters are calculated. Good agreement was found between theoretical and experimental results. The bioassay results showed that the structure exhibits significant antibacterial activity

X-Ray Crystallography, Spectral Analysis, DFT Studies, and Molecular Docking of (C9H15N3)[CdCl4] Hybrid Material against Methicillin-Resistant Staphylococcus aureus (MRSA)

International audienceThe one dimensional polymer complex (C9H15N3)[CdCl4], was synthesized and characterized by X-ray crystallography, FT-IR vibrational, and thermal analysis, UV-Visible and photoluminescence (PL) spectroscopic investigations. The crystal structure crystallizes in the monoclinic space group C2/c with Z = 4. The experimental geometric data of the crystalline molecule and the results of density functional theory (DFT) generated utilizing computational methods at DFT/omega B97XD and DFT/B3LYP-D3/Gen/6-311++G(d, p)//LanL2DZ levels of theory were compared. Significantly, in order to reveal the vibrational modes of the named chemical, the Infrared and Raman spectra were registered. Then, 13C and 113Cd solid-state NMR was employed to characterize this hybrid material using a polar solvent to conduct an investigation of the optical characteristics for the UV-visible range. Consequently, utilizing the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO) calculations, the molecule's energy gap (Eg) was determined. More so, the PL tests revealed two peaks at about 400 and 423 nm while the Hirshfeld surface (HS) analysis and DFT calculations were also carried out to acquire insight into the role of weak molecular interactions in the complex that affect the self-assembly process and crystal packing. In addition, molecular docking experiments with the 6U3Y, 1SAX, and 2D45 receptors reveal ideal postures with intriguing binding affinities of -5.2, -5.6, and -5.7 kcal.mol(-1), respectively. Lastly, thermo-differential analysis techniques (DTA) and thermogravimetric analysis techniques (TGA) were used to account for the thermal degradation of the current complex

Single Crystal Investigations, Hirshfeld Surface Analysis, DFT Studies, Molecular Docking, Physico-Chemical Characterization, and Biological Activity of a Novel Non-Centrosymmetric Compound with a Copper Transition Metal Precursor

International audienceA novel organic-inorganic hybrid non-centrosymtetrachlorocuprate(II)] has been synthesized and investigated by means of Fourier transform infrared spectroscopy, single-crystal Xray crystallography, thermal analyses, and density functional theory (DFT) studies. The single-crystal X-ray analysis indicates that the studied compound crystallizes in the P2(1)2(1)2(1) orthorhombic space group. Hirshfeld surface analyses have been used to investigate non-covalent interactions. Organic cations [C6H16N2](2+) and inorganic moieties [CuCl4](2-) alternatively connect N-H center dot center dot center dot Cl and C-H center dot center dot center dot Cl hydrogen bonds. In addition, the energies of the frontier orbitals, highest occupied molecular orbital, lowest unoccupied molecular orbital, the reduced density gradient analyses and quantum theory of atoms in molecules analyses, and the natural bonding orbital are also studied. Furthermore, the optical absorption and photoluminescence properties were also explored. However, time-dependent/DFT computations were utilized to examine the photoluminescence and UV-vis absorption characteristics. Two different methods, 2, 2-diphenyl-1-picryhydrazyl radical and 2,2-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid radical scavenging, were used to evaluate the antioxidant activity of the studied material. Furthermore, the title material was docked to the SARS-CoV-2 variant (B.1.1.529) in silico to study the noncovalent interaction of the cuprate(II) complex with active amino acids in the spike protein