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A new non-centrosymmetric Chlorobismuthate(III) hybrid material: Crystal structure, optical properties and antibacterial study
摘要： As part of our interest in organic-inorganic metallate complexes, we had prepared a novel non-centrosymmetric chlorobismuthate (III) compound with the chemical formula (C6H7NCl)3 [BiCl6]$H2O, by slow evaporation method at room temperature. It was characterized by single crystal X-ray diffraction (SCXRD), X-ray powder diffraction (PXRD), spectroscopic measurements, thermal study, Hirshfeld surface analysis, DFT investigation, and antimicrobial activity. A preliminary SCXRD structural analysis revealed that the compound crystallizes in the Orthorhombic system (P212121 space group) with the following unit cell parameters a ? 7.3432 (1) ?, b ? 13.8257 (2) ? and c ? 28.2140 (5) ? with Z ? 4 and V ? 2864.42 (8) ?3. The examination of the structure shows that its atomic arrangement can be described as inorganic [BiCl6]3- units isolated from each other by the organic cations and the co-crystallized water molecules. The cohesion between these entities is performed via the NeH/Cl, NeH/O, CeH/O, CeH/Cl, and OeH/Cl hydrogen bonding interactions between the 4-dichloroanilinium cations, the [BiCl6]3- anions and water molecules forming a 3D network. The Hirshfeld surface calculation was conducted to investigate: intermolecular interactions, associated 2D ?ngerprint plots, and enrichment ratio, indicating the relative contribution of these interactions in the crystal structure quantitatively. Thermal analysis reveals the decomposition of the compound at 180 (cid:2)C. The quantum mechanical calculations such as geometry optimization, vibrational frequencies, simulated UVeVisible spectrum, FMOs analysis were made together with the experimental studies. Furthermore, the new synthesized compound was screened for its antibacterial activity. Results revealed that it has the most effective activity against all the tested bacteria compared to the amine alone and to the BiOCl.
关键词： Hirshfeld surface analysis,Hybrid material,DFT calculations,Hexachlorobismuthate(III),X-ray diffraction,Antimicrobial activity
更新于2025-09-23 15:23:52
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Crystal growth, Hirshfeld surface analysis, DFT study and third order NLO studies of Thiourea 4 dimethyl aminobenzaldehyde
摘要： In this work we investigate the crystal growth and the characterization of Thiourea 4 dimethyl aminobenzaldehyde (TDA) crystal. The Molecular geometry shows good agreement with Experimental and Theoretical (HF and DFT) bond lengths and bond angles. From X-ray diffraction studies it shows that the structure belongs to monoclinic structure and experimental, refinement data also discussed. Hirshfeld surface analysis used to clarify the intermolecular interactions in a visual manner. Vibrational assignments of TDA crystal is discussed by FT-IR and FT-Raman spectroscopic studies. The assignments are compared with Density Functional Theory calculation and it shows good agreement with experimental data. The Frontier molecular orbital energy gap is found by TD-DFT method with HOMO-LUMO calculation. The Third order NLO studies for TDA organic crystal is done by Z-scan technique and Optical parameters like Non linear and Linear refractive index are calculated.
关键词： Z-scan Technique,DFT,Hirshfeld surface analysis,X-Ray diffraction,Molecular Geometry.
更新于2025-09-10 09:29:36
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Synthesis, crystal structure, vibrational study, optical properties and Hirshfeld surface analysis of bis(2,6-diaminopyridinium) tetrachloridocobaltate(II) monohydrate
摘要： The title organic–inorganic hybrid compound, (C5H8N3)2[CoCl4]·H2O, was synthesized by slow evaporation at room temperature. Single-crystal X-ray diffraction analysis indicates that the asymmetric unit in this compound consists of one tetrahedral geometry [CoCl4]2-, two protonated organic cations (C5H8N3)+ and one water molecule of crystallization, all of which lie in general positions. In the crystal structure, the inorganic layers are built from tetrachloridocobaltate anions [CoCl4]2- and free water molecules, linked together by O—H…Cl hydrogen bonds. The organic cations are intercalated between the inorganic layers via N—H…Cl hydrogen bonds and form chains through aromatic donor–acceptor interactions. Crystal cohesion is achieved through N—H…Cl, O—H…Cl, N—H…O and C—H…Cl hydrogen bonds between organic cations, inorganic anions and the water molecules building up a three-dimensional network. The functional groups present in the crystal were studied by FTIR spectroscopy. Investigation of the optical properties of the compound confirmed its semiconducting properties by revealing a direct optical band gap at 1.67 eV. Photoluminescence proprieties were also reported. The three-dimensional Hirshfeld surface (3D-HS) analysis and the two-dimensional fingerprint plots (2D-FP) reveal that the structure is dominated by H…Cl/Cl…H and H…H contacts.
关键词： Crystal structure,Hirshfeld surface analysis,Vibrational study,Cobalt complex
更新于2025-09-09 09:28:46
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Molecular properties, crystal structure, Hirshfeld surface analysis and computational calculations of a new third order NLO organic crystal, 2-aminopyridinium benzilate
摘要： A third order nonlinear optically active (NLO) organic proton transfer compound was synthesized by the reaction between 2-aminopyridine and benzilic acid. Single crystals of the product, 2-aminopyridinium benzilate, (2-APB) were grown by slow evaporation technique and the structure of 2-APB was confirmed by single crystal X-ray diffraction. In the structural network, cations and anions are linked through N+-H…O- intermolecular hydrogen bonding interactions. Elemental analysis, thermal analysis, UV-Vis, FT-IR and 1H and 13C NMR spectroscopic analyses were carried out to assess the structure and chemical makeup of the 2-APB crystal. Computational studies that include optimization of molecular geometry, natural bond orbital (NBO), Mulliken atomic charge and HOMO-LUMO analyses were also performed using B3LYP method at 6-311+ G (d,p) level of theory to explore various intermolecular interactions especially hydrogen bonding. Hirshfeld surface analysis indicates that the contacts involving hydrogen such as H…H, C…H and O…H have greater influence on the molecular properties of 2-APB.
关键词： NBO analysis,Hydrogen bonding,DFT,Single crystal XRD,Hirshfeld surface analysis
更新于2025-09-04 15:30:14
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Nonlinear optical organic–inorganic crystals: synthesis, structural analysis and verification of harmonic generation in tri-( <i>o</i> -chloroanilinium nitrate)
摘要： The structural and nonlinear optical properties of a new anilinium hybrid crystal of chemical formula (C6H7NCl+NO3?)3 have been investigated. The crystal structure was determined from single-crystal X-ray diffraction measurements performed at a temperature of 100 K which show that the compound crystallizes in a noncentrosymmetric space group (Pna21). The structural analysis was coupled with Hirshfeld surface analysis to evaluate the contribution of the different intermolecular interactions to the formation of supramolecular assemblies in the solid state that exhibit nonlinear optical features. This analysis reveals that the studied compound is characterized by a three-dimensional network of hydrogen bonds and the main contributions are provided by the O···H, C···H, H···H and Cl···H interactions, which alone represent ～85% of the total contributions to the Hirshfeld surfaces. It is noteworthy that the halogen···H contributions are quite comparable with those of the H···H contacts. The nonlinear optical properties were investigated by nonlinear diffuse femtosecond-pulse reflectometry and the obtained results were compared with those of the reference material LiNbO3. The hybrid crystals exhibit notable second (SHG) and third (THG) harmonic generation which confirms its polarity is generated by the different intermolecular interactions. These measurements also highlight that the THG signal of the new anilinium compound normalized to its SHG counterpart is more pronounced than for LiNbO3.
关键词： structural analysis,Hirshfeld surface analysis,intermolecular interactions,nonlinear optical properties
更新于2025-09-04 15:30:14
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Synthesis, physicochemical and quantum chemical studies on a new organic NLO crystal: Cinnamoylproline
摘要： Cinnamoylproline was synthesized and the crystal was grown from solution by the slow evaporation method. The crystal belongs to the trigonal crystal system with non-centrosymmetric space group P31. The calculated geometry and experimental geometry from single crystal X-ray data were compared. Intermolecular interactions were studied using Hirshfeld surface analysis and its real space functions were calculated using Atoms In Molecules (AIM) and its isosurfaces were visualized using Non-covalent interaction analysis. Optical transparency of the crystal was analyzed by UV-Vis analysis and it was found that the crystal has good optical transparency in the visible range and the lower cut-off wavelength was found to be 326 nm. In the photoluminescence spectrum, a broad emission peak at 369 nm was observed. The functional groups were analyzed using FTIR techniques and the vibrational frequencies from experimental and theoretical values were compared. It was inferred from the TG-DTA studies that the crystal was thermally stable up to 375°C. Kurtz-Perry powder SHG analysis was also carried out with KDP as a reference. It showed that the crystal has 1.08 times greater efficiency than KDP. The first hyperpolarizability tensor of the molecule was calculated theoretically and theoretical second order susceptibility was obtained and compared with the experimental susceptibility.
关键词： Non Covalent Interaction (NCI),Crystal growth,Hirshfeld surface analysis,cinnamic acid,QTAIM,First hyperpolarizability
更新于2025-09-04 15:30:14