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Single crystals of a new organic–inorganic hybrid compound (C3H7N6)2[ZnCl4]·H2O was synthesized and characterized by X-ray diffraction at room temperature, FT-IR and FT-Raman spectroscopies, optical absorption and photoluminescence behavior. The title compound belongs to the triclinic space group P 1 ¯ , and in the crystal structure, the inorganic layers are built from tetrachloridozincate anions [ZnCl4]2− and free water molecules, linked together by O–H···Cl hydrogen bonds and halogen···halogen interactions. In addition, Hirshfeld surfaces and 2D fingerprint plots estimate the weak intermolecular interactions accountable for the generation of crystal packing. The optimized geometry, vibrational frequencies and various thermodynamic parameters of the title compound calculated using density functional theory (DFT) methods are in agreement with the experimental values. The theoretical calculations were performed using the DFT method at WB97XD/Lanl2dz basis set levels and we discussed topological analysis of atoms in molecules (AIM) at the BCP point. A detailed interpretation of the IR and Raman spectra were reported. Additionally, the simulated spectrum satisfactorily coincided with the experimental UV-Visible spectrum. A wide band gap exceeding 4 eV of the synthesized compound was recorded. The photoluminescence (PL) was characterized through two bands successively at 453 and 477 nm. Ultimately, antimicrobial activity and enzymatic inhibition assays of the complex were also investigated through microbial strains, agar diffusion method, minimum inhibitory concentration (MIC) determination, lipase and phospholipase A2 inhibition. [ABSTRACT FROM AUTHOR]

The molecular orbital surfaces for the HOMO and LUMO of (C 5 H 6 N 2 Cl) 2 [FeCl 4 ]·Cl. In this work, a new hybrid material (C 5 H 6 N 2 Cl) 2 [FeCl 4 ].Cl abbreviated (CAP) 2 [FeCl 4 ].Cl was prepared using room temperature slow evaporation technique. The X-ray diffraction analysis revealed that the compound is crystallized in the centrosymmetric space group P2 1 /c of the monoclinic system. The crystallographic network consists of an Fe(III) ion located on an inversion center and coordinated by four chlorine, isolated Cl– and two (CAP)+ protonated cations linked by N–H...Cl and C–H...Cl hydrogen bonds to form a zero-dimensional network. Hirshfeld surface analysis was used to analyze intermolecular interactions present in the crystal structure. The vibrational properties were inspected by means of Infra-Red absorption and Raman diffusion spectroscopy techniques. In addition, theoretical calculations based on the DFT/B3LYP/LanL2DZ method and the time-dependent density functional theory (TD–DFT) were performed in order to gain more information and help in the examination of over-all properties of the title compound. Good and interesting experimental findings were presented and good consistency was found with the calculated results. [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]

A new organic-inorganic material [C 6 H 10 (NH 3 ) 2 ]CoCl 4 ·H 2 O was reported. The title compound was synthesized at room temperature by slow evaporation and then characterized by a single X-ray diffraction, spectroscopic measurements, thermal analysis and dielectric technique. It crystallizes in the non-centrosymmetric space group Pna2 1 with the following unit cell parameters: a =12.5328(1) Å, b =9.0908(1) Å, c =11.7440(1) and α = β = γ =90°. The structure can be described by the alternation of two different cationic-anionic layers. It consists of isolated H 2 O, isolated [CoCl 4 ] 2 − tetrahedral anions and diammoniumcyclohexane [C 6 H 10 (NH 3 ) 2 ] 2+ cations, which are connected via N–H…Cl, N–H…O and O–H…N hydrogen bonds. The Hirshfeld surface analysis was conducted to investigate intermolecular interactions and associated 2D fingerprint plots, revealing the relative contribution of these interactions in the crystal structure quantitatively. Theoretical calculations were performed using DFT/B3LYP/LanL2DZ method for studying the molecular structure and vibrational spectra and especially to examine the non-linear optical behavior of the compound. Solid state 13 C NMR spectrum shows three signals correspond to three different carbon environments. Thermal analysis discloses a phase transition at the temperature 315 K and the evaporation of water molecule at 327 K. A detailed dielectric study was reported and shows a good agreement with thermal measurements. [ABSTRACT FROM AUTHOR]

Single crystals of a new organic-inorganic material (C 6 H 10 (NH 3) 2) CdCl 4 ·H 2 O, were grown through a slow evaporation at room temperature and were characterized using X-ray diffraction, FT–IR, FT–Raman, UV–Vis and impedance spectroscopy analyses. This compound crystallizes in the monoclinic system (P2 1 /c space group). The [CdCl 4 ]2- anions form an infinite sheet of octahedrons and diprotonated (C 6 H 10 (NH 3) 2)2+ cations that are arranged in an opposite way. The crystal pattern is stabilized by 2D network via non-covalent N–H⋯Cl, N–H⋯O and O–H⋯Cl interactions. The density functional theory DFT was applied to investigate molecular structure and vibrational modes. The calculations were performed by using B3LYP functional method combined with LanL2DZ basis set. The optimized structure and the vibrational spectra are in good agreement with the experimental measurements. The topological atom-in-molecules (AIM) and the Hirshfeld Surface (HS) analyses were carried out to investigate quantitatively the intermolecular contacts in crystal packing in a visual manner. The optical properties were investigated by optical absorption explains the eventual charge transfer interactions that take place within the molecules. Finally the electrical and the dielectric properties of this compound were investigated by means of impedance spectroscopy measurements over a wide range of frequencies and temperatures, 209 Hz–5 MHz and 300–393 K, respectively. Nyquist plots reveal a non-Debye type relaxation process and confirmed that the complex impedance curves of the title compound obeyed the Cole–Cole formalism. Furthermore, The AC conductivity behavior of the compound has been analyzed by the Jonscher's universal power law. • The (C 6 H 10 (NH 3) 2) CdCl 4 H 2 O crystallizes was solved in a monoclinic system with P2 1 /c space group. • The Hirshfeld surface, AIM and NCI-RDG analyses were used for quantifying the types and regions of intermolecular interactions in crystal lattice. • The experimental vibrational bands were studied and confirmed theoretically using the DFT/B3LYP/LanL2DZ level of theory. • The CBH is the appropriate model for the conduction mechanism. [ABSTRACT FROM AUTHOR]

• (C 9 H 6 Cl 2 NO) 2 [SnCl 6 ]·2H 2 O crystals have been grown by the slow evaporation technique. • X-ray diffraction, SEM, IR, optical, photoluminescence and thermal studies were reported. • Hirshfeld surface and fingerprint plot represents the molecular interaction in the titled compound. • DFT calculations were reported in order to carry out correlation between crystal structure and physical properties. • The antioxidant activities of the metal complex were evaluated. In this work, a novel compound bis(5,7-dichloro-8-hydroxyquinolinium) hexachlorostannate (II) dihydrate, formulated as (C 9 H 6 Cl 2 NO) 2 [SnCl 6 ]·2H 2 O, has been synthesized and characterized by single crystal X-ray diffraction (XRD), Hirshfeld surface analysis, thermal studies, IR and UV-Vis spectroscopies, photoluminescence properties and in vitro biological activities. Stannate complex crystallizes in the triclinic system with space group P 1 ¯. It is built of [SnCl 6 ]2− anions and (C 9 H 6 Cl 2 NO)+ cations in the 1/2 ratio. The crystalline structure is stabilized by intermolecular and intramolecular hydrogen bonds and offset π-π stacking interactions. Intermolecular interactions were investigated by Hirshfeld surfaces. In addition, the optimized molecular structure and vibrational frequencies were calculated by the Density Functional Theory (DFT) method using the B3LYP function with the LanL2DZ basis set. On the basis of the comparison between calculated and experimental results, assignments of the fundamental vibrational modes are discussed. Subsequently, the nucleophilic and electrophilic binding site regions are elucidated using the molecular electrostatic potential (MEP). The thermal behavior was studied by TG-DTG-SDTA analyses. Moreover, the optical properties of the crystal were studied using optical absorption UV-visible and photoluminescence (PL) spectroscopy. To investigate microscopic third order non-linear optical behaviour of the examined complex, the electric dipole μ t o t , the polarizability α t o t and the hyperpolarizability 〈 γ 〉 were computed using DFT//B3LYP/6-31G(d,p) and DFT//B3LYP/LanL2DZ methods for organic cation and hybrid compound, respectively. According to our calculation, the title compound exhibits non-zero 〈 γ 〉 value revealing microscopic third order nonlinear optical behaviour. In addition, the antioxidant activities of the complex were also investigated through scavenging effect on DPPH radicals, total antioxidant activity and reducing power. [Display omitted] [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]

• 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]