Centrosymmetric Space Group Research Articles

A methodical investigation on stilbazolium derivative substituted with 2,4-Dichlorobenzaldehyde as a donor: An effective crystal for optical device fabrication

For a couple of decades, nonlinear optics (NLO) has garnered significant attention due to its widespread application in optical systems. In this viewpoint, a new 2-[2(2,4-Dichloro-phenyl)vinyl]methyl-1-pyridinium iodide (DCPI) crystal was grown through slow evaporation process for NLO application. Single Crystal X-ray diffraction (SCXRD) study reveals that the DCPI crystallized centrosymmetric (P-1) space group. The CHN elemental analysis and NMR spectroscopy assess the purity of the material. The vinyl (CC) group formation in DCPI was asserted by the Fourier-transform infrared (FT-IR) spectrum. The Hirshfeld surface analysis confirms the presence of hydrogen bonds in the crystal structure through its contribution percentage (27 %) to the overall intermolecular interaction. DCPI crystal exhibits 80 % transparency in the visible region. Luminescence studies assess the green light-emitting characteristics of the DCPI crystal. The etching and Atomic Force Microscopy (AFM) studies confirm that the DCPI crystal has a flat surface with minimum dislocations. Z-scan studies found the third-order nonlinear characteristics of the crystal. Overall, the article illustrates the appropriateness of DCPI crystal in fabricating optical devices through its significant optical characteristics.

Synthesis, Crystal Structure, and Optical Properties of a New Quaternary Tin Polychalcogenide K2BaSnSe5

AbstractOne new quaternary tin polychalcogenide K2BaSnSe5 has been synthesized by high temperature solid‐state reaction. It crystallizes in the centrosymmetric space group P21/c of the monoclinic system with cell constants a=11.948(2) Å, b=10.367(2) Å, c=9.2902(19) Å, β=91.33(3)°, and V=1150.4(4) Å3. The compound features an interesting zero‐dimensional structure consisting of SnSe5 units, made up of SnSe4 tetrahedra and [Se2] unit, with K+, Ba2+ cations locating in the interstitial sites for charge‐balance. Diffuse reflectance spectrum indicates semiconducting property with an optical band gap of 1.45 eV. Theoretical calculations demonstrate that the band gap of the title compound is determined by [SnSe5] units, and the title compound has a large birefringence of 0.28 at wavelength 1.06 μm, which implies that K2BaSnSe5 may be an intriguing photoelectronic material.

Supramolecular structure, DFT calculation and vibrational characterization of melamin-1-ium oxalurate monohydrate

Crystallization from an aqueous solution of melamine with parabanic acid was taken in a molar ratio of 1:1 leads to the formation of melamin-1-ium oxalurate monohydrate (MOX) crystals. The compound crystallizes in the centrosymmetric space group P21/n of the monoclinic system with four molecules per unit cell. The molecular geometry and vibrational frequencies of MOX in the ground state have been calculated by using the density functional hybrid function B3LYP 6–31+G(d) basis set. The results of optimized molecular structure are presented and compared with the experimental X-ray diffraction data. Furthermore, Fourier Transform Infrared (FT-IR) and Raman Spectra were used to conduct vibrational characterization to study the compound's structural groups. The calculated Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies show that charge transfer occurs in the molecule and other related electronic properties have also been calculated. Besides, Molecular Electrostatic Potential (MEP) was performed to identify the possible electrophilic and nucleophilic sites. First order hyperpolarizability results establish the nonlinear response of the grown MOX crystal with respect to the electric field. Further, the crystal packing behaviour of MOX was studied quantitatively with the aid of Hirshfeld surface analysis.

Investigation on growth, structural, mechanical, linear and nonlinear optical properties of DiLithium Fumarate TetraHydrate single crystal

In this work reports on the growth and characterization of semiorganic NLO single crystal of DiLithium Fumarate TetraHydrate (DLFTH) using a slow evaporation technique. The crystal structure was an orthorhombic crystal system with the centrosymmetric space group Pbcn, as demonstrated by single crystal X-ray diffraction (SCXRD) investigations. The UV–Vis-NIR spectrum is used to derive optical parameters, such as the lower cut off wavelength (277 nm) and optical energy band gap Eg = 4.98 eV. DLFTH crystals belongs to hard material category using Vickers microhardness test. From NLO studies, the nonlinear optical parameters were studied, such as the nonlinear refractive index (n2), absorption coefficient (β) and third order NLO susceptibility (χ3). The crystal has the properties of saturable absorption and self-defocusing nature. Third order NLO susceptibility (χ3) were found to be 4.14384 × 10-10esu. The higher χ3 number is due to the presence of hydrogen bonds between C-H-O and O-H-O atoms. Therefore, we confirm that it’s applicability for optical device applications.

Synthesis, crystal structure, spectral analysis and NLO studies of five-coordinate Zn(II) complexes of hydrazochromandione

Using a hydrazochromandione ligand, a straightforward chemical process is used to create zinc(II) complexes (1 and 2) with five coordination. Elemental microanalysis and a range of spectroscopic techniques (FT-IR, 1H NMR and electronic spectroscopy) were used to characterize the ligand and Zn(II) complexes. Single crystal X-ray diffraction was used to identify the crystal structures of HL, complex 1 and 2, and the results showed that ligand has monoclinic system with centrosymmetric space group P21/n. Through ONO donor atoms, Zn(II) metal is coordinated to the ligand in the same way as monoanionic. Two Zn(II) complexes with a deformed square pyramidal geometry surrounding them. Interestingly, relatively strong hydrogen bonds and p-p interactions that result in supramolecular architectures preserve the stabilization of the crystal lattices. Comparing two Zn(II) complexes to hydrazochromandione ligand, they exhibit good non-linear optical response.

Search for missing symmetry in the Inorganic Crystal Structure Database (ICSD).

An exhaustive search for missing symmetry was performed for 223 076 entries in the ICSD (2023-2 release). Approximately 0.65% of them can be described with higher symmetry than reported. Out of the identified noncentrosymmetric entries, ∼74% can be described by centrosymmetric space groups; this has implications for compatible physical properties. It is proposed that the information on the correct space group is included in the ICSD.

Effect of multi-donor and extended π-conjugation in ferrocene appended indanedione chromophores for aggregation induced emission enhancement (AIEE) and nonlinear optics†

A new (D-D’π-A) type ferrocene and methoxyphenyl (D-D′) conjugated indanedione (A) based linear and π-extended multi-donor-π-acceptor chromophores 1–4 were synthesized and characterized. The chromophores 2–4 were further investigated by single-crystal analysis through X-ray diffraction, revealing centrosymmetric space groups with non-covalent interactions (inter, intramolecular hydrogen bonding, and C–H…π interactions) and these molecular packing interactions favor SHG efficiencies. Electrochemical studies show the one-electron charge transfer (Fe2+⇌Fe3+) and observed greater redox potential of chromophore 4 than the parent ferrocene due to the substitution effect. The solvatochromic studies in emission spectra resulted in redshift (56–109 nm) for the chromophores 1–4 by increasing the solvent polarities, which indicates higher excited state stabilization relative to the ground state, results effective intramolecular charge transfer process within the chromophores. The occurrence of ferrocene moieties lowers the fluorescence intensities of the chromophores 1–4, which was overcome through aggregation induced emission enhancement (AIEE) studies at 60 % (THF/H2O). The AIEE state also shows 23 times higher quantum yield than the THF solution for chromophore 4. In addition, a thin film using polymethyl methacrylate as a binder shows a significant blue shift with higher emission intensity than those obtained in the solution due to the intermolecular interactions and enhancement of viscosity. The SHG efficiency studied using the Kurtz and Perry powder technique results in a higher value for chromophore 4 (2 times higher than the reference KDP) attribute to the multi donors, acceptor, and extended π conjugation reducing the anti-parallel alignment in the solid state. The computational calculations were done to validate the experimental results using B3LYP/6-31+G** level of theory.

Near Ultraviolet‐Excitable Cyan‐Emissive Hybrid Copper(I) Halides Nonlinear Optical Crystals with Near‐Unity Photoluminescence Quantum Yield and High‐Efficiency X‐ray Scintillation

AbstractDesigning and synthesizing multifunctional hybrid copper halides with near ultraviolet (NUV) light‐excited high‐energy emission (<500 nm) remains challenging. Here, a pair of broadband‐excited high‐energy emitting isomers, namely, α‐/β‐(MePh3P)2CuI3 (MePh3P=methyltriphenylphosphonium), were synthesized. α‐(MePh3P)2CuI3 with blue emission peaking at 475 nm is firstly discovered wherein its structure contains regular [CuI3]2− triangles and crystallizes in centrosymmetric space group P21/c. While β‐(MePh3P)2CuI3 featuring distorted [CuI3]2− planar triangles shows inversion symmetry breaking and crystallizes in the noncentrosymmetric space group P21, which exhibits cyan emission peaking at 495 nm with prominent near‐unity photoluminescence quantum yield and the excitation band ranging from 200 to 450 nm. Intriguingly, β‐(MePh3P)2CuI3 exhibits phase‐matchable second‐harmonic generation response of 0.54×KDP and a suitable birefringence of 0.06@1064 nm. Furthermore, β‐(MePh3P)2CuI3 also can be excited by X‐ray radioluminescence with a high scintillation light yield of 16193 photon/MeV and an ultra‐low detection limit of 47.97 nGy/s, which is only 0.87 % of the standard medical diagnosis (5.5 μGy/s). This work not only promotes the development of solid‐state lighting, laser frequency conversion and X‐ray imaging, but also provides a reference for constructing multifunctional hybrid metal halides.

Structure and photoluminescence properties of coordination compound [Eu2(o-MBA)6(phen)2] with high quantum yield

An europium(III) coordination binuclear compound [Eu2(o-MBA)6(phen)2] (o-MBA = ortho-methylbenzoate, phen = 1,10-phenantroline) has been synthesized and investigated by X-ray diffraction method, thermogravimetric analysis (TGA), infrared (IR) and photoluminescence (PL) spectroscopy. The single crystal X-Ray diffraction measurements show that the compound crystallizes in the triclinic centrosymmetric space group P-1. The PL excitation spectrum displays a broad band between 300 and 420 nm and a number of sharp transitions between 384 and 590 nm, which can be attributed to the Eu3+ 4f6 intra-shell excitation transitions. The complex exhibits characteristic narrow, metal-centred emission bands, which are determined by the radiative transitions of the Eu3+ ion, from the first excited non-degenerate 5D0 level to the 7FJ (J = 0–4) manifold. The compound shows intense hypersensitive transition 5D0→7F2 which dominates the PL emission spectrum. The dipole strengths of the transitions were determined from the emission spectra in terms of Judd-Ofelt (JO) intensity parameters Ωλ (λ = 2, 4). The high intensity bright-red emission of the complex can be attributed to highly polarizable ligands environment and the low site symmetry (Ci) around the lanthanide ions. We suppose that the J-mixing effect in the Eu(III) ions is responsible for enhanced peak maximum of the 5D0→7F0 transition.

Investigation on Physicochemical Properties of Nonlinear Optical (NLO) Single Crystal: Rubidium Hydrogen Fumarate

A solvent evaporation method produced an optically high-quality semiorganic single crystal of Rubidium hydrogen fumarate (RbHF) at room temperature. The structural analysis reported that the RbHF crystallized in triclinic crystal system with centrosymmetric space group P1¯. The Powder XRD pattern indicates the grown crystal have good crystalline nature. FTIR spectroscopy examined the functional group and bonding in the grown molecule. A optical transparency of about 88% were observed in RbHF and having energy bandgap of 3.9 eV were calculated using Tauc’s plot. The grown crystals were thermally stable upto 170°C. Mechanical and dielectric analysis has been carried and their properties were discussed in detail. Intermolecular interactions were studied using Hirshfeld surface maps and 2D fingerprint plots. The grown crystal have positive photoconductivity nature. A Z-scan were used to study the third order NLO response in RbHF crystal. The third order nonlinear susceptibility of RbHF crystal was estimated as (χ3) = 1.60244 × 10-08 esu, nonlinear absorption coefficient (β) = 6.39395 × 10-5 cm2/W and nonlinear refractive index (n2) = 9.15822 × 10-12 cm/W. The observed results of the RbHF single crystal show, it has the potential application in optical and optoelectronic devices.

Self-assembled tin(IV) organic-inorganic hybrids: Synthesis, spectral, structural, and Hirshfeld surface analysis of bis(thiomorpholinium) hexahalostannate(IV)

At room temperature, organic-inorganic hybrids, including bis(thiomorpholinium) hexachlorostannate(IV) hydrate (1) and bis(thiomorpholinium) hexabromostannate(IV) (2), were synthesized from thiomorpholinium chloride/bromide. The hybrids underwent characterization using, IR, elemental, NMR, TGA, DRS and PL spectroscopy, along with single-crystal X-ray diffraction (SCXRD). SCXRD confirms compounds are crystallized in a monoclinic system exhibiting centrosymmetric space groups (C2/candP21/c for (1) and (2)). The SCXRD structures of the hybrids unveiled significant H-bonded interactions between the thiomorpholinium cation and the SnCl62-/SnBr62- anions. At room temperature, optical absorption measurements revealed band gaps of 3.91 eV for (1) and 3.00 eV for (2).TGA confirmed the proposed formulas of the compounds.BVS calculations conducted on SnCl62- and SnBr62- anions yielded values of 4.01 and 3.94, respectively. Fingerprint plots were employed to identify and quantify the proportion of hydrogen bonding interactions.

Synthesis, physicochemical and pharmacological characterizations of a tetra-[methylimidazolium] dihydrogen decavanadate, inhibiting the IGR39 human melanoma cells development

Melanoma is a skin cancer that arises from melanocytes and can spread quickly to the other organs of the body, if not treated early. Generally, melanoma shows an inherent resistance to conventional therapies. In this regard, new potential drugs are being developed as possible treatments for melanoma. In this paper, we report the synthesis of a new decavanadate compound with organic molecules for a potential therapeutic application. The tetra-[methylimidazolium] dihydrogen decavanadate(V) salt (C4H7N2)4[H2V10O28] is characterized by single-crystal X-ray diffraction, by FT-IR, UV–Vis and 51V NMR spectroscopy, as well as by thermal analysis (TGA and DSC). The compound crystallizes in the monoclinic centrosymmetric space group P21/c. Its formula unit consists of one dihydrogen decavanadate anion [H2V10O28]4− and four organic 4-methylimidazolium cations (C4H7N2)+. Important intermolecular interactions are N-H···O and O-H···O hydrogen bonds and π-π stacking interactions between the organic cations, revealed by analysis of the Hirshfeld surface and its two-dimensional fingerprint plots. Interestingly, this compound inhibits the viability of IGR39 cells with IC50 values of 14.65 μM and 4 μM after 24 h and 72 h of treatment, respectively. The analysis of its effect by flow cytometry using an Annexin V-FITC/IP cell labeling, showed that (C4H7N2)4H2V10O28 compound induced IGR39 cell apoptosis and necrosis. Molecular docking studies performed against TNFR1 and GPR40, as putative targets, suggest that the (C4H7N2)4[H2V10O28] compound may act as inhibitor of these proteins, known to be overexpressed in melanoma cells. Therefore, we could consider it as a new potential metallodrug against melanoma.

Lattice Dynamics of Quasi-2D Perovskites from First Principles.

We present the vibrational properties and phonon dispersion for quasi-2D hybrid organic-inorganic perovskites (BA)2CsPb2I7, (HA)2CsPb2I7, (BA)2(MA)Pb2I7, and (HA)2(MA)Pb2I7 calculated from first principles. Given the highly complex nature of these compounds, we first perform careful benchmarking and convergence testing to identify suitable parameters to describe their structural features and vibrational properties. We find that the inclusion of van der Waals corrections on top of generalized gradient approximation (GGA) exchange-correlation functionals provides the best agreement for the equilibrium structure relative to experimental data. We also investigate the impact of the molecular orientation on the equilibrium structure of these layered perovskite systems. Our results suggest ground state ferroelectric alignment of molecular dipoles in the out-of-plane direction is unlikely and support the assignment of the centrosymmetric space group for the low-temperature phase of (HA)2(MA)Pb2I7. Finally, we compute vibrational properties under the harmonic approximation. We find that stringent energy cut-offs are required to obtain well-converged phonon properties, and once converged, the harmonic approximation can capture key physics for such a large, hybrid inorganic-organic system with vastly different atom types, masses, and interatomic interactions. We discuss the obtained phonon modes and dispersion behavior in the context of known properties for bulk 3D perovskites and ligand molecular crystals. While many vibrational properties are inherited from the parent systems, we also observe unique coupled vibrations that cannot be associated with vibrations of the pure constituent perovskite and ligand subphases. Energy dispersion of the low energy phonon branches primarily occurs in the in-plane direction and within the perovskite subphase and arises from bending and breathing modes of the equatorial Pb-I network within the perovskite octahedral plane. The analysis herein provides the foundation for future investigations on this class of materials, such as exciton-phonon coupling, phase transitions, and general temperature-dependent properties.

Near Ultraviolet-Excitable Cyan-Emissive Hybrid Copper(I) Halides Nonlinear Optical Crystals with Near-Unity Photoluminescence Quantum Yield and High-Efficiency X-ray Scintillation.

Designing and synthesizing multifunctional hybrid copper halides with near ultraviolet (NUV) light-excited high-energy emission (<500 nm) remains challenging. Here, a pair of broadband-excited high-energy emitting isomers, namely, α-/β-(MePh3P)2CuI3 (MePh3P=methyltriphenylphosphonium), were synthesized. α-(MePh3P)2CuI3 with blue emission peaking at 475 nm is firstly discovered wherein its structure contains regular [CuI3]2- triangles and crystallizes in centrosymmetric space group P21/c. While β-(MePh3P)2CuI3 featuring distorted [CuI3]2- planar triangles shows inversion symmetry breaking and crystallizes in the noncentrosymmetric space group P21, which exhibits cyan emission peaking at 495 nm with prominent near-unity photoluminescence quantum yield and the excitation band ranging from 200 to 450 nm. Intriguingly, β-(MePh3P)2CuI3 exhibits phase-matchable second-harmonic generation response of 0.54×KDP and a suitable birefringence of 0.06@1064 nm. Furthermore, β-(MePh3P)2CuI3 also can be excited by X-ray radioluminescence with a high scintillation light yield of 16193 photon/MeV and an ultra-low detection limit of 47.97 nGy/s, which is only 0.87 % of the standard medical diagnosis (5.5 μGy/s). This work not only promotes the development of solid-state lighting, laser frequency conversion and X-ray imaging, but also provides a reference for constructing multifunctional hybrid metal halides.

Synthesis and structural characterization of supramolecular cocrystals of [(4-cyano-1-methylpyridinium)2-(18-crown-6)] diiodide

Abstract This study focuses on synthesizing and characterizing supramolecular cocrystals derived from 4-cyano-1-methylpyridinium iodide and 18-crown-6. The synthesis employed a solvent evaporation technique, followed by a thorough structural analysis utilizing XRD methods. The compound’s purity is confirmed by powder XRD analysis, while single-crystal XRD confirms its triclinic system packing with a centrosymmetric space group ( P 1 ‾ $P\overline{1}$ ). The findings unveiled the emergence of unique cocrystals characterized by distinct molecular configurations supported by hydrogen bonding and ion-dipole interactions. Through diffuse reflectance spectral measurements, the direct band gap energy was assessed at 2.36 eV. Thermogravimetric analysis was utilized to evaluate the thermal properties of the compound across varying temperatures. The compound’s elemental composition and surface morphology were analyzed through investigations using EDS and SEM.

Chiral versus achiral crystal structures of 4-benzyl-1H-pyrazole and its 3,5-di-amino derivative.

The crystal structures of 4-benzyl-1H-pyrazole (C10H10N2, 1) and 3,5-di-amino-4-benzyl-1H-pyrazole (C10H12N4, 2) were measured at 150 K. Although its different conformers and atropenanti-omers easily inter-convert in solution by annular tautomerism and/or rotation of the benzyl substituent around the C(pyrazole)-C(CH2) single bond (as revealed by 1H NMR spectroscopy), 1 crystallizes in the non-centrosymmetric space group P21. Within its crystal structure, the pyrazole and phenyl aromatic moieties are organized into alternating bilayers. Both pyrazole and phenyl layers consist of aromatic rings stacked into columns in two orthogonal directions. Within the pyrazole layer, the pyrazole rings form parallel catemers by N-H⋯N hydrogen bonding. Compound 2 adopts a similar bilayer structure, albeit in the centrosymmetric space group P21/c, with pyrazole N-H protons as donors in N-H⋯π hydrogen bonds with neighboring pyrazole rings, and NH2 protons as donors in N-H⋯N hydrogen bonds with adjacent pyrazoles and other NH2 moieties. The crystal structures and supra-molecular features of 1 and 2 are contrasted with the two known structures of their analogs, 3,5-dimethyl-4-benzyl-1H-pyrazole and 3,5-diphenyl-4-benzyl-1H-pyrazole.

Density functional theory calculations, structural and spectroscopic characterization, and solvent-dependent HOMO-LUMO studies of 2-nitro-4-methylanilinium benzenesulfonate

Single crystals of 2-nitro-4-methylanilinium benzenesulfonate were successfully grown from a water solution and the crystalline arrangement was determined through XRD analysis and confirms the centrosymmetric space group P21/c of the monoclinic system, with four molecules per unit cell. Furthermore, theoretical investigations were conducted at the B3LYP/6–311++G(d,p) level to explore the molecular structure, vibrational spectra, and bonding interactions of the grown compound and provides insights into the fundamental properties of the compound and its molecular behavior. In addition to theoretical studies, FMO & UV–Visible techniques were employed to investigate the electronic transitions and energy levels of the compound in both gas phase and various solvents (including water, methanol, acetone, benzene, heptane, and cyclohexane). This comprehensive analysis allows for an understanding of how the compound's electronic properties are influenced by solvent effects, providing valuable information for its potential applications. Furthermore, Hirshfeld surfaces (HS) and 2D fingerprint plots were utilized to analyze the interactions among the crystal's constituent elements and the factors influencing its structure. Finally, molecular docking evaluations were performed to assess the potential of the synthesized compound, 2-nitro-4-methylanilinium benzenesulfonate, as a drug candidate. This computational approach helps predict how the compound may interact with biological targets, providing valuable information for its potential therapeutic applications. Overall, this multidisciplinary approach offers a comprehensive understanding of the synthesized compound's structure, properties, and potential pharmaceutical relevance.

Ba3Zn4Si4O15: A Novel Centrosymmetric Silicate with Isolated SiO4 and Si2O7 Units

A new silicate Ba3Zn4Si4O15 (BZSO), was synthesized by the high‐temperature solution method in the open air, and the structure was determined using single‐crystal X‐ray diffraction data. The compound can be regarded as a derivative of α‐SiO2 tetrahedral framework. The structural analysis indicates that it crystallizes in the centrosymmetric space group C2/c (No. 15) with lattice parameters a = 19.3931(12) Å, b = 5.1262(4) Å, c = 16.3620(12) Å, β = 115.7 °, V = 1465.5 Å3, Z = 4 of a monoclinic crystal system composed of isolated Si2O7 dimers, and SiO4, ZnO4 tetrahedra. Experimental characterization demonstrates that it possesses birefringence of 0.013@546.1 nm. Besides, the first‐principles theoretical calculations were carried out to elucidate the relationship between the electronic structure and optical property.

Crystal structure and Hirshfeld surface analysis of 2-bromo-ethyl-ammonium bromide - a possible side product upon synthesis of hybrid perovskites.

This study presents the synthesis, characterization and Hirshfeld surface analysis of a small organic ammonium salt, C2H7BrN+·Br-. Small cations like the one in the title compound are considered promising components of hybrid perovskites, crucial for optoelectronic and photovoltaic applications. While the incorporation of this organic cation into various hybrid perovskite structures has been explored, its halide salt counterpart remains largely uninvestigated. The obtained structural results are valuable for the synthesis and phase analysis of hybrid perovskites. The title compound crystallizes in the solvent-free form in the centrosymmetric monoclinic space group P21/c, featuring one organic cation and one bromide anion in its asymmetric unit, with a torsion angle of -64.8 (2)° between the ammonium group and the bromine substituent, positioned in a gauche conformation. The crystal packing is predominantly governed by Br⋯H inter-actions, which constitute 62.6% of the overall close atom contacts.

A New centrosymmetric supramolecular Hybrid Antimony (III)-based material :X-ray characterization, vibrational studies, theoretical (DFT and TD-DFT) studies, thermal behavior, opto-electric properties and atomic Hirshfeld surface analysis.

The new centrosymmetric hybrid material (C8H12N)4[SbCl5]2 has been successfully elaborated at room temperature by slow evaporation in the centrosymmetric monoclinic space group P21/c with the following parameters: a = 29.0349(16) Å, b = 13.1241(7) Å, c = 12.0278(7) Å, β = 95.567(2) ° Z = 4 and V = 4561.7(4) Å3. The asymmetric unit consists of two isolated [Sb2Cl10]4- dimers and four protonated cations (C8H12N)+ was optimized d by density functional theory (DFT) using the B3LYP method. The cohesion of this supramolecular material was ensured by the means of N—H…Cl hydrogen-bonding interactions yield a three-dimensional network. The infrared IR and Raman studies which were performed at room temperature charge in the 4000–400 cm -1 and 10- 3000 cm -1 frequency regions, respectively, displayed the existence of vibrational modes that correspond to the organic and inorganic groups. The assignment of wavenumbers which were based on potential energy distribution (PED), were performed using Vibrational Energy Distribution Analysis (VEDA) software. Actually, the values obtained by the B3LYP/LanL2MB are in good agreement with the experimental data.Moreover, the Hirschfeld surfaces analysis which was employed to identify the different intermolecular interactions, showed that predominate interactions were H…Cl. The Thermogravimetric analysis (TGA) reveals the decomposition of the compound remains stable above 175 °C that confirms its great thermal stability. Furthermore, the optical property of the 0D hybrid Sb(III) based halide was studied with a focus on the band gap. Theoretical investigations on the electronic structure, Simulated UV–Visible spectrum, band gap, and frontier molecular orbitals (FMOs) were undertaken using density functional theory (DFT) and time-dependent DFT (TD-DFT). Therefore, our results indicate an acceptable consistency was found between calculations and experimental results leading to consistent vibrational and optical features assignments as well as the energy gap (Eg) and the chemical reactivity descriptors which are primarily linked to the ring of the organic cation and the inorganic anion.