Organic Inorganic Hybrid Compound Research Articles

Structural and Optical Characterization of a New Tetra- and Hexa-Coordinated Cd-Based Hybrid Compound with White Light Emission

The present paper deals with a new two-in-one zero-dimensional (0D) organic–inorganic hybrid compound namely (C6H10N2)4[CdBr6][CdBr4]2. This molecular crystal structure contains isolated CdBr4 tetrahedra and CdBr6 octahedra. The optical characterization by UV–Vis–NIR spectroscopy shows that the (C6H10N2)4[CdBr6][CdBr4]2 exhibits a large gap energy of 4.97 eV. Under UV excitation, this hybrid material shows a bright cold white light emission (WLE) at room temperature. The photoluminescence (PL) analysis suggests that the WLE originates from the organic molecules. Density of states (DOS) analysis using the density functional theory (DFT) demonstrates that the calculated HOMO(Br)→LUMO(organic) absorption transition (4.1 eV) does not have significant intensity, while, the transition involving the valence band (VB) and the second and third conduction bands (CB) around 5 eV are allowed, which is in good agreement with the experimental gap value. The interesting theoretical result is that the LUMO(organic)→HOMO(Br) emission is allowed, which confirms the important role of the organic molecule in the emission mechanism, in good agreement with the experimental PL analysis.

Synthesis of binder-free hydrated vanadium oxide-polyaniline electrodes via in situ polymerization for high-performance aqueous zinc-ion batteries

Hydrated vanadium oxide, a kind of layered electrode material with high theoretical specific capacity, has great potential for developing high-performance, low-cost, and eco-friendly aqueous zinc-ion batteries. However, its characteristics of poor electronic conductivity, vanadium dissolution, and unstable structure lead to poor electrochemical performance, such as low specific capacity, poor rate performance and short cycle life. Combining PANI with layered hydrated vanadium oxide is expected to overcome the shortcomings and achieve high zinc storage performance. In this work, binder-free hydrated vanadium oxide-polyaniline inorganic–organic hybrid compounds deposited on carbon cloth (VOH-PANI/CC) are developed by combination of layer-by-layer and in-situ polymerization process. Benefiting from synergistic effect between polyaniline and hydrated vanadium pentoxide, the hybrid electrode (VOH-PANI/CC) delivers high capacities of 290 mA h/g at 0.5 A/g and 165 mA h/g at 4 A/g. In contrast, the specific capacities of VOH/CC are only 185 and 70 mA h/g at 0.5 and 4 A/g, respectively. This in-situ polymerization of aniline via layer-by-layer strategy on hydrated vanadium oxide provides a novel synthesis scheme for the use of vanadium oxide as cathode material for aqueous zinc-ion batteries.

Exploring the semiconductor characteristics of a polyoxometalate-based organic-inorganic hybrid dimer and its photocatalytic applications

Polyoxometalate-based organic-inorganic hybrid compounds have been widely used in the field of photocatalysis, photoelectrocatalysis, interfacial materials of semiconductor device. However, their intrinsic semiconductor characteristics such as carrier diffusion lengths and carrier mobility are still unclear. Herein, we first unravel the carriers diffusion length and carrier mobility of the novel POM-based dimeric compound, {(HBW12O40)[Cu(2,2′-bipy)2]2[CuO(2,2′-bipy)(H2O)]}2·2H2O (1), which is successfully synthesized through co-assembly of binuclear Cu(II)-complex and BW12 in hydrothermal reaction. Space charge-limited currents (SCLC) method shows that the holes carriers mobility (μh) of this compound reached 0.84 cm2V−1s−1, which is more 30 times than that of raw BW12 (2.6 × 10−2 cm2V−1s−1). The calculated carrier diffusion lengths of compound 1 is 82 nm, which is almost 3 time higher than that of BW12 (25 nm), indicating that photogenerated carriers are more easily separated and diffused in compound 1. Furthermore, the semiconductor properties of compound 1 have been demonstrated by the measurements of photocurrent response, VB-XPS spectrum and band gap (Eg) values. In addition, its applications of photocatalysis indicate the excellent activities of compound 1 with 71 % degradation rate for photodegradation of methylene blue (MB) and 67 % degradation rate for photocatalytic reduction of Cr(VI).

Constructing a P2W18O626--Containing Hybrid Photocatalyst via Noncovalent Interactions for Enhanced H2 Production.

Polyoxometalates (POMs) have gained significant research attention because of their excellent properties in photocatalytic (PC) hydrogen production. Exploring POM-based compounds for heterogeneous photocatalysis is an ongoing task. Here, we obtain a water-insoluble inorganic-organic hybrid compound, (P2W18O62)3(C12N3H10)6(C12N3H11)6·9.5H2O (P-PW), formed by Dawson-type POM P2W18O626- (P2W18) anions and protonated 2-(pyridin-4-yl)-1H-benzo[d]imidazole (PHB) cations via noncovalent interactions. In the presence of the sacrificial agent triethanolamine, P-PW exhibits a PC H2 generation rate of 0.418 mmol/g/h, surpassing that of P2W18 and PHB by 15 and 17 times, respectively. This enhancement in PC performance of P-PW can be attributed to its band structure change from the precursor compounds, leading to increased light absorption and therefore more efficient PC hydrogen production.

Two 2D inorganic—organic hybrid compounds containing Anderson—type polyoxometalate for electrocatalytic and capacitive performances

For constructing the compounds containing polyoxometalate with electrochemical properties, to employ 3,5 − di − [1,2,4]triazol − 1 − yl − benzonitrile (DTCN) as organic ligand, Anderson − type polyoxometalate {TeMo6O24}6− as inorganic building block, two inorganic–organic hybrid compounds were synthesized under hydrothermal condition, formulated as {M(H2O)4(DTCN)2}[M2(H2O)2(DTCN)2{TeMo6O24}]·2H2O [M = Co (1), Ni (2)]. Structural analysis indicated that two compounds have 2D structures. The {TeMo6O24}6− polyoxoanions were each other aggregated through paired transition metal centers to generate a 1D inorganic chain. The DTCN ligand played a role of bidentate linker, utilizing the nitrogen atoms of two triazole groups to link these inorganic chains into a 2D grid − like layer. Another kind of metal − organic fragments {M(H2O)4(DTCN)2}2+ were arranged in the grids. Compounds 1 and 2 displayed not only electrocatalytic activities for the reduction of Cr(VI), but also sensing activities with the limit of detection of 0.011 μM for 1 and 0.019 μM for 2, as well as capacitive performances with specific capacitances of 1297F·g−1 for 1 and 968F·g−1 for 2 at a current density of 1 A·g−1. The results might provide a potential approach for preparing polyoxometalate − based inorganic–organic hybrid compounds used as electrochemical materials.

Solvent-Induced Bright Emission in Lead-Free Organic-Inorganic Antimony Bromides with Reversible Transformation.

Lead-free low-dimensional organic-inorganic metal halides have gained increasing attention in a wide range of applications due to their low toxicity, outstanding optical performance, and structural tunability. In this work, a general method of incorporating organic molecule into sodium antimony bromides is introduced. The 1D Na3SbBr6(C2H6OS)6 and Na3SbBr6(C4H8OS)6 single crystals exhibit bright yellow and orange emission with PL peaks at 610 and 664nm, and high photoluminescence quantum yields (PLQYs) of 85% and 60%, respectively. These two compounds can be reversibly converted into each other by the removal and addition of the organic components. Their exceptional luminescent performance enables them to be used as solid-state phosphors for the fabrication of yellow and orange down-conversion LEDs. A white LED with a high color rendering index (CRI) of 95 is also fabricated by using Na3SbBr6(C2H6OS)6 as the yellow phosphor. The universality of this method is demonstrated by synthesizing other members of this family with diverse A-groups, including methylammonium (MA) and formamidinium (FA). This work provides an effective strategy for the development of diverse lead-free and high-performance organic-inorganic hybrid materials and indicates these organic-inorganic hybrid compounds are promising luminescent materials for lighting or displays.

A series of viologen/POM materials with discoloration properties under the stimulation of X-ray, UV, electricity, and organic amines

At present, viologen-based compounds can undergo reversible chemical/physical changes under external stimuli such as light and electricity. This makes these compounds have potential applications in smart windows, displays, and sensors. In order to obtain such materials, three viologen-POM inorganic–organic hybrid compounds have been successfully synthesized by a hydrothermal method, namely {[Cu2(cybpy)8(α-P2W18O62)2}·18H2O (1), (Hbpy)·(cybpy)·[H4(α-P2W18O62)]}·32H2O (2) and {(Hcybpy)2(β-Mo8O26)}·2H2O (3) (cybpy·Br = 1-cyclobutylmethyl-[4,4′]bipyridinyl-1-ium bromide, bpy = 4,4′-bipyridine). Three compounds exhibit good discoloration behaviors under various external stimuli, especially under the stimulation of X-ray, UV, electricity, and organic amines. In addition, in order to promote the compounds in the actual production of more applications, they were doped into the polymer matrix to construct hybrid films, which not only have the same response to external stimulation but also increase the repeatability of the photochromic process. Moreover, 1–3 powder samples in ethanol solution were ultrasonic treated and deposited on filter paper, which can be successfully used in erasable inkless printing.

Two new polyoxomolybdate-based organic–inorganic hybrid compounds with copper ions and bridging ligands

Two new polyoxomolybdate-based organic–inorganic hybrid compounds with copper ions and bridging ligands were prepared in a hydrothermal reaction system, and the chemical formulas are [Cu2(L1)4S][Mo6O19] (1) and [CuIICuI 2(L2)5][β-Mo8O26] (2) (L1 = 1,2-bis(iminazole-1-ylmethyl)benzene, L2 = 1,4-bis(1,2,4-triazol-1-ylmethyl)benzene). Complexes 1 and 2 were characterized by elemental analysis, IR spectra, TG analyses and single-crystal X-ray diffraction analyses. Compound 1 exhibits 2-D layers with honeycomb-like cavities, further stacking into a 3-D supramolecular framework with the [Mo6O19]2- polyoxoanions as guest templates in the honeycomb-like cavities. Compound 2 possesses an overall 3D(2D/3D) framework constituted by the undulating 2-D motifs and the 3D sqp framework. The photocatalytic activities of 1 and 2 under UV light were investigated based on the degradation of methylene blue (MB). Both compounds exhibit efficient catalytic activity for the degradation of MB.

Fine Tuning Ag(I)-Sb(III) Hybrid Iodides for Light Detection.

Lead-free hybrid double perovskite iodides (HDPIs) have piqued increasing research interest due to their environmental friendliness and high stability. However, such antimony-based HDPIs with strong photocurrent response are currently very limited. Here, we successfully design and construct five Ag(I)-Sb(III)-based HDPIs using two types of cyclic aliphatic amines as A-site templates. Interestingly, these Ag(I)-Sb(III) HDPIs exhibit relatively narrow band gaps, preferred orientation, and high stability after being processed into thin films on the indium tin oxide (ITO) substrate. Notably, under illuminations of a xenon lamp, all HDPIs exhibit considerable photocurrent responses, reaching a maximum difference of 17 μA·cm-2 for ASI 1, which is the highest among lead-free halogen-based organic-inorganic hybrid compounds to date. Combining the considerable photocurrents and the high stability, the optoelectronic applications of two-dimensional Ag(I)-Sb(III) HDPIs can be expected.

Phase Transition and Switchable Dielectric Properties of a Three-Dimensional Hydrogen-Bonding Framework Based on Cobalt (Ⅲ), o-Bromoaniline, and 18-Crown-6

The organic–inorganic hybrid compound, (o-BrAH)[H2Co(CN)6]0.5·(18-crown-6)0.5·H2O, was synthesized and characterized by variable-temperature X-ray diffraction, single-crystal diffraction, infrared spectroscopy, elemental analysis, thermogravimetric analysis, differential scanning calorimetry, and dielectric measurements. Single-crystal X-ray diffraction revealed a three-dimensional cage-like structure formed through the hydrogen bonds of cobalt hexacyanide, supermolecular cations, and water molecules. Temperature variation triggered an abrupt change in the cage structure and simultaneously caused dynamic oscillation of the supramolecules within the framework of [Co(CN)6]3−, inducing a phase transition accompanied by a step-like change in the dielectric physical properties.

Synthesis, crystal structure, BFDH morphology, Hirshfeld surface analysis and electrical characterization of the new bi-(2-amino-5-methylpyridinium) hexa-chlorostannate compound

The Organic–inorganic hybrid compounds have attracted considerable attention for their scientific and technological potential according to their wide field application. In this paper, we describe the preparation of a new hybrid crystal, with the structural formula [C6H9N2]2SnCl6, of which crystallographic, BFDH morphology, Hirshfeld and complex impedance spectroscopy have been studied and analyzed. The X-ray diffraction analysis revealed that the title compound crystallized in the centrosymmetric space group P21/c of the monoclinic system. The powder XRD is used to confirm the phase purity of the sample and the crystalline nature of the powder.The [C6H9N2]2SnCl6 crystal morphologies are simulated from the Laue symmetry (2/m), and from the space group symmetry (P21/c), which highlighted the effect of the screw axe 21 and the glide plane c in reducing the Importance morphology in the constructed model considering the space group symmetry. The intermolecular interactions studied using Hirshfeld surfaces showed the important contribution of H⋯Cl/Cl⋯H intercontacts (67.1 %) in the [C6H9N2]2SnCl6 crystal packing.The analysis of real and imaginary parts impedance spectra shows that the electrical properties are heavily dependent on frequency and temperature, indicating a relaxation phenomenon and semiconductor-type behavior. The Nyquist plot (-Z″ vs Z′) showed only one semicircular arc, representing the grain effect in the electrical conduction. The obtained results were analyzed by fitting the experimental data to an equivalent circuit model R/CPE/C. The Alternating current conductivity (σAC) follows Jonscher's power law. The latter confirmed that the conduction is insured by the non-overlapping small polaron tunneling model (NSPT) model, which has been studied in depth.

Metal ion-dependent structural phase transition and impact of Jahn-Teller effect in two organic-inorganic hybrid compounds

Two new molecule-based organic-inorganic hybrid compounds, (H2dabco)[M(H2O)6][SiF6]2 (dabco = 1,4-diazabicyclo [2.2.2] octane, M = Mn2+ & Cu2+), affected by the different metal ions and Jahn-Teller effect of Cu2+, exhibiting metal...

Alkali Metal Organic-Inorganic Hybrid Compounds with Different Crystal Dimensions Show Phase-Transition, Dielectric, and SHG Properties Based on a Quasi-Spherical Amine (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane.

Reactions of a chiral and quasi-spherical molecule [1S,4S-2,5-2.2.1-H2dabch]I2 (1) with alkali metal halide MX (M = Na, K, Cs; X = Cl, Br) at room temperature produced a series of organic-inorganic hybrid (OIH) materials [1S,4S-2,5-2.2.1-H2dabch]NaBr3 (2), [1S,4S-2,5-2.2.1-H2dabch]CsCl3·H2O (3) and [1S,4S-2,5-2.2.1-H2dabch]KBr3·H2O (4). The single-crystal X-ray diffraction analysis revealed that the organic-inorganic framework structures comprised of the templating ligand and alkali metal halides (NaBr, CsCl, KBr) displayed dimensions spanning from one-dimensional (1D) to three-dimensional (3D). Moreover, the results of both differential scanning calorimetry (DSC) and dielectric measurements demonstrated that compounds 1-4 displayed reversible, high-temperature phase transitions and noticeable dielectric anomalies. In addition, the temperature-dependent second harmonic generation (SHG) results revealed crystals 1 and 3 can switch from the SHG-ON to the SHG-OFF state, which was proved by the variable-temperature X-ray diffraction. This research aims to streamline the exploration of multifunctional second harmonic generation (SHG) and dielectric materials that have been synthesized using chiral ligands and alkali metals. This will provide researchers with enhanced opportunities to delve further into this specific research domain.

Antimony Bromide Organic-Inorganic Hybrid Compound with a Long-Chain Diamine Showing Switchable Phase Transition and Second-Harmonic Generation Properties.

Organic-inorganic hybrid metal halides have attracted significant attention in recent years due to their excellent optoelectronic properties and potential applications in solar cells. Herein, the organic-inorganic hybrid molecule [N,N-dimethyl-1,3-propanediamine]SbBr5 (1) was synthesized by reacting a long-chain organic diamine N,N-dimethyl-1,3-propanediamine with SbBr3 as a metal halide precursor in HBr aqueous solution. Compound 1 possesses a one-dimensional chainlike structure with the second-harmonic generation switch and two continuous phase transitions above room temperature. The band gap of compound 1 is about 2.62 eV, exhibiting a semiconductive property, which may have important implications for the development of new optoelectronic devices.

Crystal growth, morphological, mechanical, spectroscopic studies, optical properties, molecular docking, ADME/T, Hirshfeld surfaces analysis and theoretical calculations of hybrid organic-inorganic phosphate compound

Molecular organic–inorganic single crystals of 4-carboxyanilinium dihydrogenphosphate [4-CADP] have been grown by the slow evaporation technique. The crystal structure was re-investigated by single-crystal X ray diffraction (SCXRD) analysis without signifiant differences from the previous study. 3D Hirshfeld surface and 2D fingerprint plot studies were performed to understand the intermolecular interactions of the 4-CADP crystal in graphical representation. Functional groups identification was studied with FT–IR spectroscopy. High transparency and a wide band gap of 5.44 eV were observed with UV–Vis spectroscopy. Geometrical structure of the 4-CADP compound was performed using the Density Function Theory (DFT) method at the B3LYP/3-21G and PBEPBE/3-21G levels of theory, along with the HF/3-21G basis set. The equilibrium geometry, highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO), and molecular electrostatic potential map (MEP) were also calculated and presented. MEP a visual representation of the chemically active sites and comparative reactivity of atoms. Results revealed OH⋯O and NH⋯O contacts have the largest impact the Hirshfeld surface. The mechanical properties of the 4-CADP crystal were studied experimentally Vicker’s microhardness technique, which revealed that the grown crystal belonged to the softer category. 4-CADP crystal void estimation reveals the mechanical strength and porosity of the material.Last, it was tried to compare the biological activities of the studied hybrid molecule against enzymes: the crystal structure of acetylcholinesterase (AChE) (PDB ID: 4M0E), the crystal structure of butyrylcholinesterase (BChE) (PDB ID: 5NN0), crystal structure of alpha-galactosidase (α-Gly) (PDB ID: 1T0O), crystal structure of human carbonic anhydrase I (hCA I) (PDB ID: 2CAB), and the crystal structure of human carbonic anhydrase II (hCA II) (PDB ID: 5AML). Afterwards, ADME/T analysis was performed to predict the effects of molecules on human metabolism.

Photo-active hybrid materials based on polyoxometalate anion and ethidium cation

We report the synthesis and photoluminescence (PL) properties of three compounds [C21H20N3]2[HPMo12O40] (1), [C21H20N3]3[PW12O40]∙4C3H7NO (2) and [C21H20N3]4[SiW12O40] (3) consisting of ethidium cation (3,8-diamino-5-ethyl-6-phenylphenanthridinium) and Keggin type polyoxometalates. Compounds 1, 2 and 3 have been characterized unambiguously by the single crystal X-ray diffraction studies. The binding studies of inorganic-organic hybrid compounds 1, 2 and 3 with CT-DNA (calf thymus DNA) have been carried out and monitored by UV–Vis- and emission-spectroscopy. The compounds 1 and 2 show fluorescence enhancement where as compound 3 with silicotungstate polyanion shows fluorescence quenching. The photoluminescence properties of three hybrid compounds arise due to the interaction of ethidium cation with DNA. We have demonstrated that the interaction between ethidium cation and CT-DNA is influenced by a particular type of polyoxometalate (POM) Keggin anion. The crystal structures show supramolecular interactions between the Keggin anion and ethidium cation. Compounds 1, 2 and 3 are further characterized by routine spectral analysis.

Syntheses characterization, and photocatalytic property of an organic-inorganic compound obtained by bromine salt and the β-Mo8O26 anion

According to the structure/property characteristics of polyacids, the design and synthesis of new inorganic organic hybrid materials based on POMs is of great significance for the rapid and effective removal of pollutants in wastewater. In addition, many researchers have synthesized a large number of POMs-based inorganic organic hybrid compounds with organic cations as templates. Based on the above background, in this article, a new supramolecular compound named o-[C20H18N2O4][Mo8O26]0.5.H2O was obtained through hydrothermal method by reacting 1, 2-bis[4-nitrile-pyridine)-N-methylene]phenyldibromide (L1) with (NH4)6Mo7O24.4H2O. The compound was characterized by IR, PXRD, and single crystal X-ray analysis. Single crystal X-ray analysis shows that the compound consists of a [β-Mo8O26] 2–, a dicarboxylic acid chelating ligand and a water molecule. This compound exhibits good catalytic activity towards MB. The degradation rate of MB by photocatalysis of compound 1 was 75.2% . The novelty of this work lies in the synthesis of a cyano-hydrolyzed ligand and the high efficiency of MB degradation of the compound.

Scintillation characteristics of antimony based organic–inorganic hybrid compounds with a zero-dimensional structure

Antimony based organic–inorganic hybrid compounds (Ph4P)2SbCl5 (Ph4P: tetraphenylphosphonium) and (DTA)2SbCl5 (DTA: dodecyltrimethylammonium) with a zero-dimensional structure were fabricated, and the optical and scintillation characteristics were evaluated. A broadband photoluminescence possibly due to self-trapped exciton (STE) emission appeared at 692 nm for (Ph4P)2SbCl5 and 630 nm for (DTA)2SbCl5 under 370 nm excitation light. The quantum yields were 98 % for (Ph4P)2SbCl5 and 97 % for (DTA)2SbCl5. Under X-ray, the broad emission peak was also detected at 670 nm for (Ph4P)2SbCl5 and at 615 nm for (DTA)2SbCl5. Furthermore, scintillation decay time constants were 4.9 μs for (Ph4P)2SbCl5 and 5.0 μs for (DTA)2SbCl5. Moreover, the scintillation light yield of (Ph4P)2SbCl5 was estimated to be about 12,000 photons/MeV, whereas the light of (DTA)2SbCl5 could not be determined. In addition, afterglow levels were 56 ppm for (Ph4P)2SbCl5 and 130 ppm for (DTA)2SbCl5.

The Effect of Cation Incorporation on the Elastic and Vibrational Properties of Mixed Lead Chloride Perovskite Single Crystals

In recent years, there have been intense studies on hybrid organic–inorganic compounds (HOIPs) due to their tunable and adaptable features. This present study reports the vibrational, structural, and elastic properties of mixed halide single crystals of MAxFA1-xPbCl3 at room temperature by introducing the FA cation at the A-site of the perovskite crystal structure. Powder X-ray diffraction analysis confirmed that its cubic crystal symmetry is similar to that of MAPbCl3 and FAPbCl3 with no secondary phases, indicating a successful synthesis of the MAxFA1-xPbCl3 mixed halide single crystals. Structural analysis confirmed that the FA substitution increases the lattice constant with increasing FA concentration. Raman spectroscopy provided insight into the vibrational modes, revealing the successful incorporation of the FA cation into the system. Brillouin spectroscopy was used to investigate the changes in the elastic properties induced via the FA substitution. A monotonic decrease in the sound velocity and the elastic constant suggests that the incorporation of large FA cations causes distortion within the inorganic framework, altering bond lengths and angles and ultimately resulting in decreased elastic constants. An analysis of the absorption coefficient revealed lower attenuation coefficients as the FA content increased, indicating reduced damping effects and internal friction. The current findings can facilitate the fundamental understanding of mixed lead chloride perovskite materials and pave the way for future investigations to exploit the unique properties of mixed halide perovskites for advanced optoelectronic applications.

Highlighting non-covalent interactions to molecular structure, electronic and vibrational spectra in a new hybrid organic-inorganic cobalt complex: synthesis, experimental and computational study

Abstract In this study, a novel hybrid organic-inorganic compound, 4-(ammoniummethyl)pyridinium tetracholoraobaltate(II) monohydrate, with non-centrosymmetric properties have been synthesized and characterized by several techniques of powder and single-crystal X-ray diffraction, infrared IR and UV–Visible spectroscopies, and calorimetric (DSC) and the thermogravimetric (TG) analysis. The crystallization of this hybrid compound was found in a monoclinic system with a P21 space group. Additionally, the optimized structures of cation, anion and compound by using hybrid B3LYP method with 6-311++G(d,p) and 6-31+G(d) basis sets shown good correlations with the experimental data and the complete vibrational assignments and force constants are reported for three species. The surface morphology and the micrographs were checked by the scanning electron microscopy (SEM). The UV–Visible absorption spectrum has been used to study the optical properties and the energy gap of our compound. Hirshfeld surface (HS) analysis associated matched up with 2D fingerprint plots were used to confirm the existence of intermolecular and non-covalent interactions in the compound and confirmed by several topological approaches: Quantum Theory of Atom-in-Molecules (QTAIM), reduced density gradient (RDG) and molecular electrostatic potential surface (MEP). The frontier molecular orbitals HOMO and LUMO have been investigated for chemical reactivity and kinetic stability.