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• Phosphate-Based MOF. • Structural characterization. • DFT investigation. • Hirshfeld surface analysis. A novel organic-inorganic metallo-phosphate complex, CoF 2 (H 2 O)Fe(C 10 H 8 N 2)(HPO 4) 2 , obtained through hydrothermal method, was characterized via single-crystal X-ray diffraction, infrared and Raman spectroscopies, and thermogravimetric analysis. UV and photoluminescence spectroscopy were used to determine the optical properties. Structural study revealed a metal-organic framework (MOF), with iron and cobalt octahedra and phosphate tetrahedra, and a (2,2′‒bipyridine) coordinated by Fe octahedron. These moieties form chains, connected via π−π and H bonds. In order to assess the structural stability and interactions between atoms, a crystal contact study was carried out through Hirshfeld surface analysis and 2D fingerprint diagrams, to investigate the tendency of intermolecular interactions to form crystal packing by using enrichment ratio. To better examine the structure, theoretical studies were carried out using density functional theory, followed by a detailed examination of atoms in molecules using the bond critical point approach. The material revealed clear fluorescence after excitation at 285 nm, with intense emission in the violet. [Display omitted] [ABSTRACT FROM AUTHOR]

The crystallization of (C3H7N6)Cl•0.5H2O is made by slow evaporation at room temperature. It was found to crystallize in the monoclinic system, C2/m space group, with the following lattice parameters: a = 12.4124 (5) Å, b = 17.6339 (7) Å, c = 7.1193 (3) Å, β = 115.057 (2)°, Z = 4, and V = 1411.61 (10) Å3. The cohesion in (C3H7N6)Cl•0.5H2O is provided by three types of hydrogen bonds, O–H...Cl, N–H...O, N–H...Cl, and N–H... N. Furthermore, the room temperature IR and Raman spectra of the title compound were recorded and analyzed on the basis of literature data. The optical study was also investigated by UV-Vis absorption. The differential scanning calorimetric (DSC) and dielectric study of this compound has been measured. The percentages of hydrogen bonding interactions are analyzed by fingerprint plots of Hirshfeld surface. [ABSTRACT FROM AUTHOR]

The present paper work investigates a new complex bis (4-amino-2-chloropyridinium) dichlorocuprate(II) with the formula [Cu(C5H5ClN2)2Cl2] abbreviated as [Cu(CAP)2Cl2]. The sample was characterized by X-ray diffraction, Hirshfeld surface analysis, thermal analysis, FT-IR, FT-Raman and CP/MAS-NMR spectroscopy and optical properties. It was crystallized in the monoclinic system with space group P21/n. The crystal structure was stabilized by the presence of N-H⋯Cl hydrogen bond, forming a three-dimensional network. The Hirshfeld surfaces and the 2D fingerprint plots were analysed in the intermolecular interactions within the crystal network. Solid state CP/MAS-NMR spectra showed five isotropic resonances, 13C confirming the existence of five non-equivalent carbon atoms of the asymmetric unit determined by X-ray diffraction. The density functional theory using B3LYP/LanL2DZ basis sets, showed an excellent overall agreement between the calculated values and the experimental data. The energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital was determined by a time-dependent DFT approach. [ABSTRACT FROM AUTHOR]

Single crystals of a hybrid organic/inorganic material with the formula [C 9 H 6 NOBr 2 ] 2 CuBr 4 ·2H 2 O were studied by X-ray diffraction. The compound crystallizes in the monoclinic system, space group C 2/ c with the following unit cell parameters: a = 7.8201 (12) Ǻ, b = 18.203 (3) Ǻ, c = 19.486 (3) Ǻ, β = 98.330 (5)°, Z = 4, V = 2744.6 (7) Ǻ 3 . Crystal structure was solved with a final R = 5.66% for 3483 independent reflections. The atomic arrangement shows an alternation of organic and inorganic layers. Between layers, the cohesion is performed via O H⋯Br, C H⋯Br, N H⋯Br, N H⋯O and O H⋯O hydrogen bending. Thermogravimetric analysis (TGA) and differential thermal analysis (DTA) measurements have been carried out on [C 9 H 6 NOBr 2 ] 2 CuBr 4 ·2H 2 O crystal in the temperature range between 50 and 500 °C. The assignment of the observed bands in the solid state FTIR and Raman spectra of the compound was assisted by the theoretically predicted frequencies and compared with data previously reported for similar compounds. The theoretical geometrical parameters in the ground state have been investigated by density functional theory (DFT) with the B3LYP/LanL2DZ level of theory. The optical properties were investigated by optical absorption and show two bands at 279, 300 nm. The percentages of hydrogen bonding interactions are analyzed by Fingerprint plots of Hirshfeld surface. [ABSTRACT FROM AUTHOR]

A new hybrid compound (C 5 H 6 N 2 Cl) 2 [CdBr 4 ]·H 2 O abbreviated CdACP was grown by slow evaporation from an aqueous solution at room temperature. The compound was characterized by single crystal X-ray diffraction, FTIR and Raman spectroscopies. The structural study proved that this compound crystallizes in a triclinic unit-cell with space group P 1 ¯. To investigate the crystal packing, the structure has been analyzed using the Hirshfeld surface approach. Electronic behavior was analyzed using HOMO–LUMO analysis by density functional theory (DFT) at (DFT/B3LYP/LanL2DZ) level and UV–Vis absorption. The linear optical and electrical parameters (complex dielectric constant and optical and electrical conductivities) of our compound were analyzed using UV–Vis–NIR diffuse reflectance spectroscopy. The higher magnitude of optical conductivity of order 109 s−1 confirms the usefulness of the crystal's photo response for information processing devices. The direct and indirect band gap values were found to be 4 and 3.8 eV, respectively, which are wide enough to exploit the CdACP crystal for optoelectronics device applications. The dispersion parameters (static refractive index, single oscillator energy (E 0) and dispersion energy (E d)) were discussed using theoretical Wemple Di-Domenico (WDD) model. The third order nonlinear parameters were investigated using empirical approximations. The sufficient transparency in the visible region, low cut off wave length and the higher values of nonlinear susceptibility χ(3) and nonlinear refractive index n 2 make the title crystal suitable for third order NLO applications. Image 1 • New hybrid crystal was synthesized. • Electronic behaviors were analyzed using TD-DFT calculation. • Optical parameters were investigated. [ABSTRACT FROM AUTHOR]

A novel inorganic-organic hybrid material of bis (5,7-dichloro-8-hydroxyquinolium) tetrachlorozincate (II) dihydrate was crystallized and characterized by IR, Raman, 13C NMR spectroscopy, scanning electron microscopy (SEM) and thermal analyses (TG/DTG/SDTA). The solid-state structures were determined by single crystal X-ray diffraction. The compound was found to crystallizes in the non-centrosymmetric orthorhombic system, space group P 2 1 2 1 2 1 with the following cell parameters a = 10.4872(3) Å, b = 13.4464 (5) Å, c = 18.0305 (7) Å, V = 2542.57(15) Ǻ3 and Z = 4, to ensure that our samples are single-phase, the purity of our products was verified by X-Ray Powder Diffraction Analysis, while the composition of our phase was verified by semi-quantitative analysis EDXS. Thermal analysis showed that the complexes decompose in three steps: the structural water was firstly progressively lost, then the neutral ligand of 5,7-dichloro-8-hydroxyquinolium and lastly the second ligand with 4 mol of chlorine in the form of hydrochloric acid. The final phase solid product at 713 °C is zinc oxide. The theoretical calculations were conducted using B3LYP/LanL2DZ basis sets using GAUSSIAN09, for studying the structural parameters, vibrational and non-linear optical characterization (NLO) of the investigated compound. The analyses of the optical spectra indicate that this compound has a direct band gap energy equal to (2.72 eV) due to direct transition. This energy is much larger than 0.02 eV. The photoluminescence properties (PL) of the compound were investigated in the solid-state at room temperature. • The (C 9 H 6 Cl 2 NO) 2 ZnCl 4 ·2H 2 O 2 O crystal was solved in a orthorhombic system with P2 1 2 1 2 1 space group. • The assignments of the vibrational modes based on DFT were reported and discussed. • The energy gap revealed an semi conductor property of the (C 9 H 6 Cl 2 NO) 2 ZnCl 4 ·2H 2 O material. [ABSTRACT FROM AUTHOR]

Abstract In this work, we report the synthesis, molecular structure, the vibrational spectral (FT-IR, FT-Raman) analysis and optical properties of the investigated novel non linear optical bis(2, 2, 6, 6– Tetramethylpiperidinium–1–yl) oxidanyl tetrachlorocuprate (II), having a general chemical formula (C 9 H 19 NO) 2 [CuCl 4 ] abbreviated as (TEMPO-H) 2 [CuCl 4 ]. The molecular structure crystallises in the orthorhombic system with the P2 1 2 1 2 1 space group. The crystalline stability is installed by a zero-dimensional network using hydrogen bonds between O H⋯Cl, N H⋯Cl and C H⋯O. In addition, a 3-D Hirshfeld surface analysis was performed to study molecular interactions and connect them with 2-D fingerprint schemes to detect the relative contribution of these interactions to the crystalline structure. Molecular structure, vibrating wave number, non-linear optical characterization (NLO), and Mulliken were calculated with B3LYP/LanL2DZ (DFT the Density Functional Theory) using GAUSSIAN09. The optimized geometry and the vibrational spectra calculated results compared to experimental data, showed a good overall agreement. The UV–Visible absorption and the photoluminescence (PL) spectroscopy of (TEMPO–H) 2 [CuCl 4 ] were also presented. The unaided-eye-detectable blue luminescence emission comes from the excitonic transition in the CuCl 4 anions. Finally, the electronic property was determined by time-dependent DFT (TD-DFT) approach. Highlights • The (C 9 H 19 NO) 2 [CuCl 4 ] crystal was solved in an orthorhombic system with P2 1 2 1 2 1 space group. • The assignments of the vibrational modes based on DFT were reported and discussed. • This compound exhibits a strong blue emission at 552 nm. • The energy gap revealed a semi conductor property of the (C 9 H 19 NO) 2 [CuCl 4 ] material. [ABSTRACT FROM AUTHOR]

• The synthesis of (C 6 H 8 NO) 3 [ZnCl 4 ][ZnCl 3 (H 2 O)] was carried out at room temperature by the slow evaporation method. • The vibrational frequencies were also predicted from the calculated intensities by the DFT method and were compared with the experimental frequencies. • This compound was characterized by thermal analysis between 30 °C and 800 °C. • The optical and the emission properties were elucidated. • The antimicrobial activities and in vitro enzyme inhibition assays of the targeted compound were performed. This work centers around the search for sophisticated hybrid compounds with versatile applications. A new compound, denoted as (C 6 H 8 NO) 3 [ZnCl 4 ][ZnCl 3 (H 2 O)] (1), was synthesized and thoroughly characterized. The structural features were determined through the use of various analytical techniques, including spectroscopy (FT-IR, Raman), thermo-gravimetric analysis, and optical studies encompassing ultraviolet-visible spectroscopy, nonlinear optical (NLO), and fluorescence measurements. The crystalline arrangement was explored through single crystal X-ray diffraction analysis, revealing a triclinic crystal system with the P 1 ¯ space group. The molecular composition comprises three distinct mono-protonated p-aminophenol (C 6 H 8 NO)+ cations alongside two isolated tetrahedral anions ([ZnCl 4 ]2− and [ZnCl 3 (H 2 O)]−). The stabilization of this hybrid compound accounts for a wide array of interactions, including hydrogen bonds and π–π (ring-ring) interactions, as deduced from comprehensive analyses. Theoretical investigations were conducted employing density functional theory (DFT) at the Cam-B3LYP/Lanl2dz level, accompanied by a detailed examination of the atoms in molecules (AIM) utilizing the BCP point. Furthermore, the nonlinear optical (NLO) properties were assessed, encompassing the evaluation of dipole moment, linear polarizability, and second hyperpolarizability. Notably, the compound exhibited pronounced solid-state fluorescence when excited at 350 nm, displaying intense emission within the blue spectrum. The correlated color temperature (CCT) value was measured at 7011 K, indicative of a "cool" white light emission. Basically, the synthesized compound exhibited antibacterial efficiency against several strains of human pathogenic bacteria in vitro and considerable enzyme inhibitory activity against pathogenic microorganisms. This research underscores the characteristics of (1), making it an appealing contender for a variety of applications. [Display omitted] [ABSTRACT FROM AUTHOR]

• A new (OIH) material based Co(II) was synthesized. • Hirshfeld surface analysis was studied to investigate quantitatively the intermolecular contacts in the crystal packing with a visual manner. • FT-IR, FT-Raman and TG-DTG-DSC analysis are discussed. • Interesting electrical and optical studies. At room temperature, a new compound with formula (C 6 H 10 (NH 3) 2) 2 [CoCl 4 ]Cl 2 ·H 2 O is successfully synthesized by slow evaporation technique. Then, it is characterized by X-ray diffraction to found that it crystallize in the monoclinic system, P2 1 /c space group. The structure can be described by the alternation of organic and inorganic groups form a periodic 0-D network along the a axis. Hydrogen bonds have a crucial role in structure cohesion. In addition, this compound is characterized by infrared and Raman spectroscopy (FT-IR and FT-Raman), TG-DTG-DSC measurements in order to analyze the thermal behavior of the crystal and Hirshfeld surface (HS) analysis. The dielectric study was reported and reveals a good agreement with thermal measurements. Nyquist plots show a non-Debye type relaxation process and confirm that the complex impedance curves follow the Cole Cole law and the conductivity is assured by a hopping mechanism of H+ proton. The optical properties of the crystal were studied using optical absorption UV-visible and photoluminescence (PL) spectroscopy. [ABSTRACT FROM AUTHOR]

Single crystals of 1,2-diammoniumcyclohexane tetrabromocadmate(II) monohydrate, abbreviated as CdDACH, have been obtained by the slow evaporation solution growth method using methanol as solvent. Single-crystal X-ray diffraction analysis has been utilized to compute the unit cell parameters of the CdDACH crystal. The molecular structure has been analyzed by FTIR, FT-Raman, and ATG/DSC measurements. The electronic behavior has been determined by DFT methods at the B3LYP/LANL2DZ level. The UV/Visible spectrum indicates a direct band gap (4.88 eV) and a low cut-off wavelength (250 nm) for the crystal. Photoluminescence measurement of CdDACH yielded a broad peak at 506 nm with a width at half-maximum of 94 nm. Electrical and optical parameters, namely refractive index (n), extinction coefficient (k), electrical conductivity (σ e), and optical conductivity (σ opt), have been derived by means of diffuse-reflectance spectroscopy. With a high optical conductivity of 1010 s−1, the suitability of the photo-response of the crystal for use in devices that perform information processing has been established. The first hyperpolarizability (β) and second hyperpolarizability (γ) of the material have been theoretically investigated through TD-DFT calculations. The third-order susceptibility χ(3) of CdDACH crystals, estimated by the Lorentz approximation, was found to be of the order of 10−4 esu. The obtained results indicate that CdDACH may be adopted for future second and third harmonic generation applications. [Display omitted] • A new non-centrosymmetric hybrid compound, (C 6 H 10 (NH 3) 2)[CdBr 4 ]∙H 2 O, has been successfully synthesized and structurally characterized. • Using UV/Vis/NIR reflectance spectroscopy, the band-gap energy, and optical and electrical parameters have been analyzed. • Photoluminescence measurement shows that the title compound exhibits bright-green- blue emission. • Electronic behavior and nonlinear optical properties have been investigated through TD-DFT calculations. [ABSTRACT FROM AUTHOR]