Powder Diffraction Research Articles

Complementary and competitive dynamics of CO2 and N2 in CH4 – Flue gas replacement within natural gas hydrates

To mitigate global warming, the paramount imperative lies in curbing the emission of CO2. The guest replacement method is a prominent carbon-neutral technological advancement that involves injecting CO2 into natural gas hydrate layers to accomplish the dual objectives of energy production and carbon storage. In this study, the guest dynamics in the CH4 – flue gas replacement process were examined, and the impacts of the N2 concentration of the injected gas were systematically analyzed. A powder X-ray diffraction analysis of the cage-specific guest distributions after CH4 − CO2 (20 %) + N2 (80 %) replacement revealed that CH4 production increased in both the large and small cages compared to the CH4 – CO2 replacement. This enhancement was attributed to the N2 molecules participating in both cages. However, this simultaneously led to a decrease in CO2 storage potential, indicating a ‘complementary’ relationship for CH4 production and a ‘competitive’ one for CO2 storage with respect to CO2 and N2. In situ Raman spectroscopy revealed that the introduction of N2 resulted in a deceleration of CO2 storage kinetics. Guest composition measurements after replacement showed an upward trend in CH4 production and a simultaneous decline in CO2 storage as the N2 composition increased. Notably, an intriguing correlation was established between the CO2/N2 ratios for the injected gas and the replaced hydrates, exhibiting a strong alignment with a simple first-order equation. The findings not only contribute to a deeper understanding of the CH4 − CO2 + N2 replacement technique but provide practical insights for its application in real-world scenarios.

Preparation of molybdenum disulfide/bentonite nanohybrid and its tribological properties as lubricant for water-based drilling fluids

In recent years, with the increase in energy demand and gradual scarcity of medium and shallow oil and gas resources, oil and gas exploration has shifted to special wells such as deep wells, ultra-deep wells, and extended reach wells. These complex wellbore structures inevitably increase the torque and friction between the casing and the drill pipe during drilling, which aggravates friction and wear, and leads to accidents such as drill sticking and drill breakage in severe cases. In this study, molybdenum disulfide/bentonite (MoS2/Bent) nanohybrids as drilling fluid lubricant were synthesized by hydrothermal method using sodium molybdate (Na2MoO4) and thiourea (CH4N2S) as raw materials and bentonite as carrier. The as-synthesized MoS2/Bent nanohybrid was characterized by X-ray powder diffractometer, transmission electron microscopy, Fourier transform infrared spectroscopy, and the high temperature resistance and tribological properties of MoS2/Bent nanohybrid were evaluated in base slurry. The results show that the friction coefficient of MoS2/Bent nanohybrid drilling fluid before aging is reduced by 74 % and the wear rate is reduced by 97 % compared with the base slurry. After high-temperature aging at 240 °C, the friction coefficient is reduced by 77 % and the wear rate is reduced by 90 %. The excellent friction reducing and antiwear performance is attributed to the formation of low shear strength MoS2 deposition film and oxide tribofilm on the surface of the friction pair during the rubbing process.

Graphitic carbon nitride/titania nanotube arrays for photoelectrochemical oxidation of methanol under visible light

In this study, the fabrication of ordered and vertically oriented titanium dioxide nanotubes (TiO2 NT) array sensitized with graphitic carbon nitride (g-C3N4) nanosheets (g-C3N4 NS/TiO2 NT) was demonstrated as an attractive class of photocatalysts for the visible-light-driven photoelectrochemical oxidation of methanol. The phase and composition of the fabricated g-C3N4 NS/TiO2 NT structures and their precursors were investigated using X-ray powder diffraction (XRD). The morphological and topological characteristics of the prepared materials were studied using scanning electron microscopy (SEM). Raman spectroscopy was employed to study the electronic properties of composite material. Upon the fabrication, characterization, and use of the prepared structures for photoelectrochemical oxidation of methanol under visible-light illumination (50 W halogen lamp, 0.1 M KOH), the g-C3N4 NS/TiO2 NT array showed a significant increase in the photocurrent (96.2 μA cm−2) compared to the TiO2 NT electrode (79 μA cm−2) with 1.2 times enhancement factor. Moreover, decorating the TiO2 NT array resulted in enhanced dark light density that is 8.7 times more than that of the TiO2 NT electrode. The improved photo- and electrochemical properties of the prepared g-C3N4 NS/TiO2 NT could arise from the synergistic effects of g-C3N4 NS decoration and the unique structural properties of the fabricated vertically aligned TiO2 nanotube arrays. The TiO2 NT/g-C3N4 NS composite modified photo-electrode offers 22.55 times the ambient condition “light off” of the TiO2 NT electrode and 2.3 times the irradiated ones. The present study suggests a simple, stable, reusable, and cost-effective approach for the preparation of g-C3N4 NS/TiO2 NT photocatalyst for designing a DMFC.

Synthesis, characterization, in silico and in vitro assessment of 2-aminopyridine nicotinamide cocrystal as a new agent for breast cancer therapy

Breast cancer is the leading cause of cancer-related death among women globally, in spite of major advances in diagnosis and treatment. 2-Aminopyridine Nicotinamide (2APNA) cocrystal was synthesized and cocrystal formation was confirmed through powder XRD. Computational investigations in structural fields and spectroscopic parameters were conducted and compared with the experimental results. Comparing the optimized geometrical characteristics, it was observed that molecular properties of 2APNA closely match the previously reported experimental data. FT-IR and FT-Raman spectroscopic analysis revealed the theoretical wavenumbers agree better with recorded data and in UV–visible absorption a single peak was recorded at 247 nm showing n → π* transition. The 2APNA's stability, reactive nature, charge relocations were studied through quantum chemical calculation such as FMO, MEP, NBO, NLO and Mulliken charge analysis. The topological features of cocrystal 2APNA was examined through ELF, LOL and RDG studies. The anti-apoptotic protein BCL-2 was selected as a target in molecular docking analysis and the results expressed 2APNA's binding score as -8.2 kcal/mol. In vitro studies confirmed that 2APNA has 2APNA demonstrated an enhanced cell death in MCF-7 cells with the IC50 concentration of 56.58 µg/mL and decreased the expression of BCL-2, thus resulting in apoptotic cell death. These results indicated that 2APNA possess a potent anticancer property for the treatment of breast cancer.

Photoelectrochemical response of tin iodide phosphide (SnIP) composites with MoSe2, MoS2, and h‐BN

For a future world fuelled by green energy it is invaluable to develop, test and maximise the catalytic efficiency of new effective water‐splitting materials. In this paper, we further explore the catalytic activity of double‐helical tin iodide phosphide (SnIP), as it features bandgaps in the ideal region for this process. We found that its photoelectrochemical response can be multiplied by forming composites of SnIP with selected 2D materials, focusing on hexagonal boron nitride and the transition metal dichalcogenides (TMDs) MoSe2 and MoS2. These nanocomposites were analysed with Powder‐X‐ray diffraction (P‐XRD), Raman, and UV/VIS bandgap determination. Their photo activity was assessed under simulated solar light through chrono amperometry and linear sweep voltammetry (CA, LSV). The high anisotropy of the involved materials enables efficient charge separation at the 1D/2D interfaces, increasing photoelectrochemical response four‐fold.

3D distribution of biomineral and chitin matrix in the stomatopod dactyl club by high energy XRD-CT

Stomatopods are ferocious hunters that use weaponized appendages to strike down their pray. The clubs of species such as Odontodactylus scyllarus undergo tremendous forces, and in consequence they have intricate structures, consisting of hydroxyapatite, chitin, amorphous calcium phosphate and carbonate, and occasionally calcite. These materials are distributed differently across the four major zones of the dactyl club: the impact, periodic lateral and medial, and striated regions. While stomatopod clubs and their structure have been studied for a long time, studies have thus far been constrained to 2D mapping experiments with moderate resolution due to difficulties in preparing whole club thin sections, and absorption tomography that gives information on densities but not molecular length scales. To address this problem, and shed light on the structure of entire clubs, we herein used X-ray powder diffraction computed tomography (XRD-CT) using high energy X-rays at the P07 beamline of PETRA-III to allow penetrating the large samples whilst still obtaining high resolution information. This allowed mapping the 3D distribution of diffraction phases including the biomineral apatite and the semi-crystal chitin matrix. This showed that hydroxyapatite forms an envelope around the club, and that chitin forms 2D sheets in the periodic region of the club.

Effects of nickel substitution on structural, magnetic and optical properties of Sillenite bismuth ferrite nanoparticles

The Ni-doped Bi25FeO40 nanoparticles [Bi25 NixFe(1-x)O40, x = 0.1, 0.3, and 0.5] were synthesized by the hydrothermal method at a temperature of 180 °C. The effects of the Ni substitute on the structural, optical, magnetic, and photocatalytic performance have been investigated. The successful synthesis of the materials was confirmed by Rietveld's refined powder X-ray diffraction and Fourier transform infrared spectroscopy. Scanning electron microscopy together with energy dispersive X-ray spectroscopy (EDS) revealed the morphology of the synthesized nanomaterials as well as its chemical composition. The studied materials exhibited anomalous magnetic properties as evident from the vibrating sample magnetometry (VSM) analysis. These features display a weak ferromagnetic nature and demonstrate increased magnetization when doping elements are incorporated. Furthermore, Optical analysis revealed that bandgaps of Bi25NixFe(1-x)O40 were found to be increased from 2.06 eV to 2.31 eV with increasing Ni content. Additionally, the expansion of sillenite bismuth nickel ferrite's optical bandgap was further confirmed by the photocatalytic degradation of methylene blue as a model dye under the low-power white LED illumination. Lower bandgap undoped nanoparticles showed the highest photocatalytic efficiency, with a degradation rate of ∼43.11 % compared to higher bandgap doped nanoparticles, without adjustment of any reaction conditions such as pH or catalyst amount. The kinetic reaction rate of undoped Bi25FeO40 was roughly twice as fast as that of the material doped with 50 % Ni.

Effects of Ni Loadings on the Structure and Morphology of Carbon Nanotubes Using Nickel Doped Iron Oxide Catalysts

AbstractIron oxide and their different doped iron oxide catalyst have been used for decades and are considered as efficient catalysts in several synthesis schemes including synthesis of carbon nanotubes. The iron oxide of the catalyst is abundant in nature, high catalytic activity at low over potentials, stability in basic media and low cost, making it environmentally and economically attractive. Nickel doped iron oxide catalyst have not been reported in the literature. Doping of nickel over iron oxide catalyst, different percentage 1 %, 5 %, 10 % and 20 % were done by impregnation method. The samples were characterized by X‐Ray powder Diffraction (XRD), Fourier‐Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscope (SEM), Energy Dispersive X‐ray (EDX) and Thermo Gravimetric Analysis (TGA). Nickel doped iron oxide was used as catalyst for the synthesis of carbon nanotubes (CNTs) and doping changed the morphology of carbon nanotube (CNTs). FTIR results confirmed the doping and presence of different functional groups. Chemical vapor deposition (CVD) was carried out for the synthesis of multiwall carbon nanotubes (MWCNTs) on nickel doped iron oxide catalyst for different percentage (1 %, 5 %, 10 % and 20 %) separately. CVD assembly was carried in tube furnace and the reaction was checked at two different temperature i.e 700 °C and 750 °C and using methane and compressed natural gas (CNG) as precursors. The catalyst was activated in the furnace at 800 °C for an hour. Methane and argon were used in proportion 2 : 1 inside the furnace. SEM showed formation of CNTs at 750 °C with CNG precursor. Formation of CNTs increased with increasing doping with this CNTs was confirmed by SEM.

Synthesis and Characterization of Acacia-Stabilized Doxorubicin-Loaded Gold Nanoparticles for Breast Cancer Therapy.

The targeted delivery of drugs is vital in breast cancer treatment due to its ability to produce long-lasting therapeutic effects with minimal side effects. This study reports the successful development of doxorubicin hydrochloride (DOX)-loaded colloidal gold nanoparticles stabilized with acacia gum (AG). Optimization studies varied AG concentrations (0.25% to 3% w/v) to determine optimal conditions for nanoparticle synthesis. The resulting acacia stabilized gold nanoparticles (AGNPs) were characterized using various techniques including high-resolution transmission electron microscopy (HR-TEM), powder X-ray diffraction (PXRD), differential scanning calorimetry (DSC), ultraviolet-visible spectroscopy, Fourier-transform infrared spectroscopy (FT-IR), field emission scanning electron microscopy (FE-SEM), and selected area electron diffraction (SAED). In vitro drug release studies demonstrated a higher release rate of DOX in sodium acetate buffer (pH 5.0) compared to phosphate buffer saline (pH 7.4), suggesting an enhanced therapeutic efficacy in acidic tumor environments. Cytotoxicity of DOX-AGNPs and free DOX was assessed in human breast cancer cells (MDA-MB-231). The DOX-AGNPs exhibited significantly greater cytotoxicity, indicating enhanced efficacy in targeting cancer cells. This enhancement suggests that adsorbing DOX on the surface of gold nanoparticles can improve drug delivery and effectiveness, potentially reducing side effects compared to pure DOX and traditional delivery methods. Stability tests conducted over six months at 25±1°C showed significant changes in particle size and PDI, suggesting limited stability under these conditions. Overall, the acacia-stabilized gold nanoparticles synthesized in this study exhibit promising characteristics for drug delivery applications, particularly in cancer therapy, with effective drug loading, controlled release, and favorable physicochemical properties.

Crystal structure, Hirshfeld surface analysis, and DFT theoretical studies of an azobenzene derivative from powder X-ray diffraction

Crystal structure, Hirshfeld surface analysis, and DFT theoretical studies of an azobenzene derivative from powder X-ray diffraction

Nano-reusable CuO-ZnO Catalyzed One-Pot Synthesis of 1-Amidoalkyl-2-Naphthols under Green Condition

Introduction: The Developed CuO-ZnO nanocomposite has been demonstrated as a new and environmentally friendly catalyst for one-pot multicomponent reaction between aldehydes, 2- naphthol and amides in the synthesis of 1-amidoalkyl-2-naphthols. Method: The new catalyst was synthesized by a ball-milling method by mixing a mixture of CuO and ZnO powder in various proportions and characterized by different spectroscopic methods such as powder X-ray diffraction (pXRD), Scanning Electron Microscopy (SEM), UV-Visible analysis, EDAX elemental analysis and mapping. The advantages of the devised protocol include a green approach, simple work-up procedures, avoidance of hazardous solvents, and good to excellent yields. RE Sult: Evaluation of the catalyst performance in the synthesis of some 1-amidoalkyl-2-naphthols showed presentable results. Sixteen derivatives were synthesized in desirable yield by our new method (4a-4p). CuO-ZnO nanocomposite as a safe and efficient catalyst could be reused up to 5 runs for the synthesis of naphthol derivatives without any significant decrease in its potency. Conclusion: The High purity of the products and desirable yields are other points that make the present work more attractive.

Pore Structures in Detritusphere of Soils Under Switchgrass and Restored Prairie Vegetation Community

ABSTRACTRoot detritusphere, that is, the soil in the vicinity of decomposing root residues, plays an important role in soil microbial activity and C sequestration. Pore structure (size distributions and connectivity of soil pores) in the detritusphere serves as a major driver for these processes and, in turn, is influenced by the physical characteristics of both soil and roots. This study compared pore structure characteristics in the root detritusphere of soils of contrasting texture and mineralogy subjected to > 6 years of contrasting vegetation: monoculture switchgrass and polyculture prairie systems. Soil samples were collected from five experimental sites in the US Midwest representing three soil types. Soil texture and mineralogy were measured using a hydrometer and x‐ray powder diffraction, respectively. The intact cores were scanned with x‐ray computed micro‐tomography to identify visible soil pores, biopores, and particulate organic matter (POM). We specifically focused on pore structure within the detritusphere around the POM of root origin. Results showed that the detritusphere of coarser textured soils, characterized by high sand and quartz contents, had lower porosity in the vicinity of POM compared with finer textured soils. POM vicinities in finer textured soils had high proportions of large (> 300 μm diameter) pores, and their pores were better connected than in the coarser soils. Lower porosity in the outer (> 1 mm) parts of the detritusphere of switchgrass than of prairie suggested soil compaction by roots, with the effect especially pronounced in the coarser soils. The results demonstrated that soil texture and mineralogy played a major, while vegetation played a more modest, role in defining the pore structure in the root detritusphere.

Growth, characterization and cognition of 2-cyanopyridinium perchlorate single crystals for nonlinear optical applications.

The fascinating electronic applications attracted researchers to explore the field of nonlinear optical (NLO) materials. The slow evaporation of solvent technique (SEST) was employed to grow the 2-cyanopyridinium perchlorate (2-CPPC) NLO single crystals. The cell parameters of the grown 2-CPPC crystal are confirmed by the single crystal X-ray diffraction (SCXRD) study. The powder X-ray diffraction studies confirm the crystallinity of 2-CPPC crystals, and the peaks were indexed. The computation for the geometry optimization, HOMO-LUMO energy gap, global reactivity parameters, natural bond orbital (NBO) analysis, polarizability, and hyperpolarizability of the 2-CPPC molecule was done using B3LYP (6-311G basis set) functional of DFT method. The experimental FTIR and UV-Vis results of the 2-CPPC compound were compared with the simulated results. The second harmonic generation (SHG) study for the 2-CPPC crystal was employed using Kurtz-Perry powder technique. Single beam Z-scan technique using He-Ne laser is used to study the third-order NLO properties.

From `crystallographic accuracy' to `thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor®).

With ever-improving quantum-mechanical computational methods, the accuracy requirements for experimental crystal structures increase. The crystal structure of calcium atorvastatin trihydrate, which has 56 degrees of freedom when determined with a real-space algorithm, was determined from powder diffraction data by Hodge et al. [Powder Diffr. (2020), 35, 136-143]. The crystal structure was a good fit to the experimental data, indicating that the electron density had been captured essentially correctly, but two independent quantum-mechanical calculations disagreed with the experimental structure and with each other. Using the same experimental data, the crystal structure was redetermined from scratch and it was shown that it can be reproduced within a root-mean-square Cartesian displacement of 0.1 Å by two independent quantum-mechanical calculations. The consequences for the calculated energies and solubilities are described.

Establishing Composition of Solid Solution Based on Single Crystal and Powder X-ray Measurement: The Case of Halogenated Bismuth(III) Complexes with Acetophenone-4-methyl-3-thiosemicarbazone

New bismuth (III) complexes with acetophenone-4-methyl-3-thiosemicarbazone (L) and halogens (Cl and Br) in both bridging and terminal positions have been synthesized and structurally characterized using single-crystal X-ray diffraction. The pure complexes (Cl or Br) were found to be highly isostructural, which motivated our attempts to create solid solutions of these complexes. A series of such compounds was prepared using various procedures and stoichiometries. A method for determining the mutual concentrations of different halogens, based on the positions of selected peaks in powder diffraction patterns, was tested and compared with other methods.

Synthesis and Luminescent Properties of TiO<sub>2</sub> Materials Single and Triple Doped with Rare Earth Ions (Sm<sup>3+</sup> , Tb <sup>3+</sup> and Eu<sup> 3+</sup>)

Four types of titanium dioxide (TiO2) materials doped with a single kind of rare earth ions Ln3+ (Eu3+, Tb3+, or Sm3+) and three rare earth ions (Eu3+, Tb3+, and Sm3+) were synthesized by the sol-gel method. The compositions, structures, and photophysical properties of these compounds were tested. The structure of the rare earth ion-doped TiO2 samples was characterized by X-ray powder diffraction (XRD) and Fourier-transform infrared spectroscopy (FT-IR). Optical absorption and fluorescence information was obtained using UV-Vis spectroscopy and fluorescence spectroscopy. The surface morphology of rare earth ion-doped TiO2 materials was observed using scanning electron microscopy (SEM). To further explore the photoluminescent properties of rare earth-doped TiO2 materials for practical applications, small-scale LED light-emitting devices were fabricated.

Impact of Ball Milling on the Microstructure of Polyethylene Terephthalate.

Polyethylene terephthalate (PET) is a semi-crystalline polymer that finds broad use. Consequently, it contributes to the accumulation of plastics in the environment, warranting PET recycling technologies. Ball milling is a commonly used technique for the micronization of plastics before transformation. It has also recently been reported as an efficient mixing strategy for the enzymatic hydrolysis of plastics in moist-solid mixtures. However, the effect of milling on the microstructure of PET has not been systematically investigated. Thus, the primary objective of this study is to characterize the changes to the PET microstructure caused by various ball milling conditions. PET of different forms was examined, including pre- and post-consumer PET, as well as textiles. The material was treated to a range of milling frequencies and duration, before analysis of particle size, crystallinity by differential scanning calorimetry and powder X-ray diffraction, and morphology by scanning electron microscopy. Interestingly, our results suggest the convergence of crystallinity to ~30% within 15 minutes of milling at 30 Hz. These results are consistent with an equilibrium between amorphous and crystalline regions of the polymer being established during ball milling. The combined data constitutes a reference guide for PET milling and recycling research.

Photocatalytic Degradation of Mancozeb Pesticide Residue using Nanoceria Doped Zinc Oxide Nanoparticles under Natural Solar Irradiation

Introduction: Excessive applications of agrochemicals to meet the high food demand from ever-increasing populations are becoming a major issue for both health practitioners and environmental managers. Chemicals such as ethylene bis-dithiocarbamate pesticide mancozeb (MCZ) are known to have deleterious effects on the ecosystem. AIM: This study, aimed at assessing the suitability of cerium-doped zinc oxide (Ce-ZnO) for efficient degradation of MCZ fungicide. Method: The photocatalysts were synthesized using the coprecipitation method with zinc nitrate hexahydrate, cerium nitrate hexahydrate, and sodium hydroxide. The synthesized nanocomposites were further characterized by Powder X-ray Diffraction (PXRD), Fourier Transform Infrared spectroscopy (FTIR), Scanning Electron Microscopy (SEM), and Energy Dispersive X-ray Spectroscopy (EDAX). The average crystallite size of the as-synthesized particles was found to be 31.42 nm, with very sharp PXRD peaks revealing the pure crystal nature of the particles. The photocatalytic degradation activity was evaluated following a series of experiments under natural environmental conditions. The optimal conditions for the degradation of MCZ fungicide using Ce-ZnO were found to be 10 ppm initial concentration of MCZ, 20 mg dose of the Ce- ZnO photocatalyst, 180 minutes irradiation time, and 10-11 atmospheric UV index. Result: At the optimum conditions, the degradation efficiency was found to be about 90% after 180 minutes. The reported photocatalytic degradation of MCZ using Ce-ZnO fits a pseudo-firstorder kinetic model with an R2 value of 0. 9677. Similarly, the reusability of the as-synthesized photocatalyst was evaluated and found to be active for five rounds with little change in the activity. Conclusion: Thus, the degradation method in the current study can be suitable for the degradation and removal of MCZ in agricultural runoff in the field.

Copper-Based Metal–Organic Framework: Synthesis, Characterization and Evaluation for the Hydrogenation of Furfural to Furfuryl Alcohol

AbstractA novel Cu-MOF was synthesized at room temperature from commercially available and inexpensive reagents. The pre-catalyst was characterized using X-ray photoelectron spectroscopy, high-resolution transmission electron microscopy, inductively coupled plasma-optical emission spectroscopy, Fourier transform-infrared spectroscopy, powder X-ray diffraction, Brunauer-Emmet-Teller (BET) and scanning electron microscopy-energy dispersive X-ray spectroscopy. The Cu-MOF was characterized as microporous material with BET surface area and pore volume of 7.47 m2/g and 0.27 cm3/g, respectively, and is stable in most solvents. The MOF was evaluated as a heterogeneous catalyst for the hydrogenation of furfural to furfuryl alcohol (FA). Cu-MOF exhibited a high conversion of FF (76%) with selectivity towards FA (100%) at 140 °C, 50 bar for 24 h. The MOF was reused four consecutive times with a loss in catalytic performance. The decrease in catalytic activity could be attributed to the formation of inactive Cu(0) as revealed by HR-TEM and XPS studies. The HR-TEM of spent Cu-MOF showed a uniform particle size diameter of 3.5 nm. This work is significant in providing new strategies for the design and fabrication of highly selective MOF catalysts for the FF upgrading.

Unveiling the NLO Potential of New Zn (II) Complex of 6‐Methylpyridine‐2‐Carboxaldehyde: Experimental/DFT Study on Spectral, Static, and Frequency‐Dependent Linear/Nonlinear Optical Parameters

ABSTRACTOngoing exploration focuses on synthesizing and characterizing coordination compounds to improve the design of nonlinear optical (NLO)‐based materials. In this regard, to examine spectral and static/frequency–dependent linear/NLO parameters, the new Zn (II) complex {[Zn(6‐MePyAld)2(Cl)]; 6‐MePyAld: 6‐methylpyridine‐2‐carboxaldehyde} was synthesized and characterized by using 1H and 13C NMR, mass (LC‐HRMS), powder XRD, and FTIR spectra. The electronic features of synthesized complex were investigated by considering the TD‐CAM‐B3LYP/ and TD‐M06L/6‐311G(d,p)//LanL2DZ levels of time‐dependent density functional theory (TD‐DFT). Moreover, the theoretical linear optical (LO), second‐, and third‐order NLO susceptibility tensors/polarization (χ(1)/P(1), χ(2)/P(2), χ(3)/P(3)) parameters for the Zn (II) complex were computed using the DFT/M06L and DFT/CAM‐B3LYP levels. The external electric field (E), polarization (P), and electric displacement (D) values of the Zn (II) complex were also calculated using the same DFT levels. To investigate microscopic LO (isotropic polarizability <α(0;0)>/<α(−ω;ω)>, and anisotropic polarizability (∆α (0;0)/∆α (−ω;ω)) and second‐/third‐order NLO (<β(0;0,0)>/<β(−ω;ω,0), <β(−2ω;ω,ω)>/<γ(0;0,0,0)>/<γ(−ω;ω,0,0)> and <γ(−2ω;ω,ω,0)>) parameters for the Zn (II) complex, the DFT/M06L and DFT/CAM‐B3LYP levels in the gas phase were used. The ∆α (0;0), ∆α (−ω;ω), <β(0;0,0)>, <β(−ω;ω,0)>, and <β(−2ω;ω,ω)> for Zn (II) complex were computed at 17.288 × 10−24, 21.782 × 10−24, 14.692 × 10−30, 466.80 × 10−30, and 210.79 × 10−30 esu, respectively, by using the DFT/CAM‐B3LYP level. Moreover, the <γ(0;0,0,0)>/<γ(−ω;ω,0,0)> and <γ(−2ω;ω,ω,0)> in the gas phase computed at the DFT/CAM‐B3LYP level for Zn (II) complex were obtained at 129.74 × 10−36, 3997.6 × 10−36, and −886.60 × 10−36 esu, in turn. According to the CAM‐B3LYP level, the <γ(0;0,0,0)> value is 8.65 and 18.53 times higher than the values of para‐nitroaniline (pNA) and urea, respectively. The obtained static/dynamic β and γ values of Zn (II) complex are greater than those of urea and pNA. Zn (II) complex exhibited remarkably microscopic second‐order and particularly third‐order NLO features. It is predicted that our study will shed light on NLO materials that might be used in telecommunication and optoelectronics.