Slow Evaporation Solution Growth Technique Research Articles

Synthesis, structure elucidation and characterization of new heterocyclic compound: 2-aminobenzimidazolium-4-carboxybutanoate

The molecular compound of 2-amino benzimidazolium-4-carboxybutanoate (AB4CB) was synthesized from 2-aminobenzimidazole (AB) and 4-carboxybutanoic acid (4CB) in equimolar ratio. A brown color single crystal was successfully grown by slow evaporation solution growth technique (SEST). The single crystal X-ray diffraction technique reveals that the grown crystal is in tetragonal crystal system with centrosymmetric I41/a space group. The structure is stabilized through NH…O intermolecular hydrogen bond interaction. From FTIR and Raman spectroscopy, the shift in the wavenumber of fundamental bands such as NH, CH and C = O stretching vibrations evidences the existence of strong hydrogen bond formation, which enhances the bioactivity of the compound. 1H and 13C NMR spectral analyses were used to predict the presence of proton and carbon in the tittle compound. The UV–Vis absorption spectrum exhibits proton transfer from anion to cation by π-π* transition. The decomposition temperature of the grown crystal was measured by TGA/DTA studies and it shows the crystal was stable upto 259ºC. This compound demonstrates good antibacterial and antifungal activities against various bacteria and fungi when compare with standard drugs Penicillium G and Ketoconazole respectively. Further, the binding modes of the compound are ascertained by molecular docking studies against Escherichia coli and Candida albicans.

An experimental insight into a promising novel organic nonlinear optical single crystal Guanidinium 2,4-dichlorobenzoate (G24DCB)

Guanidinium 2,4-dichlorobenzoate (G24DCB), a new chloro substituted benzoic acid based organic single crystal is synthesized, grown and added to the guanidinium family of single crystals. Such G24DCB crystal was obtained by a versatile slow evaporation solution growth technique. The analysis of single crystal X-ray diffraction examined the phase identification and determination of lattice parameters for the synthesized compound. The G24DCB crystal has monoclinic system and adopts space group P21/c. Powder X-ray diffraction explores the studied crystal's crystalline characteristics. The study of Fourier Transform-Infrared (FTIR) spectroscopy examined the necessary vibrational assignments for the formation of the structure of G24DCB. The UV–Visible-NIR analysis entails the determination of the cut-off wavelength of the G24DCB compound from its transmittance spectrum and the computation of other related optical parameter values. Photoluminescence analysis was employed to investigate the studied crystal's emission characteristics. The thermal stability of the G24DCB crystal was examined through thermogravimetric analysis and differential thermal analysis. The laser-induced damage threshold of the crystal was determined using a Nd:YAG laser. The various mechanical attributes exhibited by the synthesized compound were elucidated by microhardness studies and it corresponds to a soft material type. The various third order nonlinear optical characteristics were probed by Z scan study. The positive results of the aforementioned studies suggest the emerging significance possessed by the novel title crystal Guanidinium 2,4-dichlorobenzoate in nonlinear optical applications.

Physicochemical properties of 2-amino-5-methylpyridinium 3-carboxy-4-hydroxybenzenesulfonate single crystal: An efficient material for optoelectronic applications

A novel third-order organic nonlinear optical (NLO) material with promising excellent properties in the crucial NLO application. For the first time high NLO active 2-amino-5-methylpyridinium 5-sulfosalicylic acid (2A5MP3C4H) has been rationally designed and single crystals have been grown by the slow evaporation solution growth technique (SEST). X-ray diffraction analysis revealed that 2A5MP3C4H belongs to the category of triclinic system and has a Centro symmetric space group of P1. Remarkably, the grown crystal exhibits competitive and even superior physical properties including high thermal stability and wider transparency than the standard NLO single crystal. The morphology of the as-grown 2A5MP3C4H crystal was equivalent to the theoretically produced morphology. Fourier transform infrared spectroscopy (FTIR) was used to investigate the molecular vibrations of 2A5MP3C4H. The optical characteristics of 2A5MP3C4H recorded optical transmittance spectrum reveals that the 2A5MP3C4H crystal possesses good optical transparency in the range between ultraviolet (UV) and near-infrared (NIR) regions. Intriguingly, the short cut-off edge of the grown crystal is found to be about 345 nm which is more favourable for developing modern photonic and optoelectronic devices application. The Laser Damage Threshold (LDT), were investigated to understand its effectiveness to be utilized in the area of optoelectronics and photonics. The thermal and mechanical stability of 2A5MP3C4H was tested using Thermo gravimetric Differential Thermal Analysis (TG-DTA) and Vickers hardness test. The third-order nonlinear optical properties of 2A5MP3C4H single crystals were analyzed, which involves studying the absorption coefficient and refractive index behaviour using a continuous wave laser. Additionally, the grown crystal exhibits outstanding third-order NLO response and wide LDT, which are crucial characteristics for developing practical NLO devices. There are various 2-amino-5-methylpyridine (2A5MP) derivative single crystals available in the literature. However 2A5MP3C4H crystal has not been reported earlier. So, we have carried out our researcher on this new novel crystal. Our findings consequently open a novel path for the logical design of enormous, thermally stable and NLO-active organic complexes for true NLO applications.

Acoustic Shock‐Induced Low Dielectric Loss in Glycine and Oxalic Acid‐Based Single Crystals

AbstractGlycinium oxalate (GO) and Bis(glycinium) oxalate (BGO) crystals are successfully grown using the slow evaporation solution growth technique. Following their growth, the crystals are subjected to a series of acoustic shock pulses. The effects of these shock pulses on the structural, optical, dielectric, and morphological properties of the crystals are comprehensively analyzed using various characterization techniques, including powder X‐ray diffraction (XRD), UV‐Visible spectroscopy, dielectric spectroscopy, and optical microscopy. Structural analysis through XRD reveals shifts in diffraction peak positions, indicating structural deformations. Fourier transform infrared spectroscopy analysis assesses the chemical stability of GO and BGO under shocked conditions. UV‐Visible spectroscopy shows alterations in optical transmission with successive shock pulses, attributed to structural and surface defects. Dielectric properties are investigated over a frequency range from 1 Hz to 1 MHz, revealing variations in dielectric constant and loss tangent, which provide insights into the electrical behavior of the materials under normal and shocked conditions. Optical and scanning electron microscopy examine surface morphology, visualizing defects induced by the shock pulses. This study highlights the significant impact of shock pulses on the structural properties, optical transmission, dielectric properties, and surface morphology of GO and BGO crystals, offering valuable information on their resilience under dynamic conditions and potential applications.

Structural, optical and theoretical studies of 2,4-dichlorobenzoic acid benzamide in nonlinear optical applications using Z-scan technique

New organic 2,4-dichlorobenzoic acid benzamide co-crystal (DCBB) was successfully grown using slow evaporation solution growth technique. The formation of new DCBBco-crystals was taken and their structure and crystallinity were analyzed by single crystal and powder X-ray diffraction analyses. It shows that DCBB material in monoclinic structure with centrosymmetric space group of P21/c. The different vibrations, chemical bonding and chemical configuration of the co-crystal was studied through FTIR, Raman and 1H NMR spectroscopy. Optical transmittance is the basic requirement for the nonlinear optical application with a lower cutoff wavelength of about 320 nm as well as optical band gap value Eg is 3.84 eV. Photoluminescence spectrum showing two emission peaks of 403 and 550 nm by means of an excitation wavelength of 290 nm. The compound's thermal stability was up to 125 °C was analyzed by the thermal analysis. Vickers's micro hardness test was used for evaluating mechanical properties of DCBB, and the results showed that the material was classified as soft category (n = 2.54). Nonlinear optical characteristics of the sample under pulsed laser stimulation by Q-switched Nd:YAG laser with 532 nm wavelength. The presence of reverse saturable absorption peak exhibits 2-photon absorption process was confirmed by varying its intensity shows saturation intensity IS), nonlinear absorption coefficient (β) under pulse laser excitation. The optical limiting threshold determined by three different intensities were found to be 3.02×1012 (W/m2), 2.85×1012 (W/m2) and 1.44×1012 (W/m2) respectively. Theoretical investigations like density functional theory using B3LYP to calculate as well as determining non-linear optical characteristics of the DCBB complex.

Novel polymorph of 2-amino-6-methyl pyridinium-4-methyl benzoate (2A6MP4MB) single crystals: Synthesis, crystal structure, optical, spectroscopic and self-defocusing capabilities for nonlinear optical applications

By using the slow evaporation solution growth technique, the 2-amino 6-methyl pyridinium 4-methyl benzoate (2A6MP4MB) is crystallized in a single, high-quality crystal. Single crystal X-ray diffraction (SXRD) was used to determine the crystal structure. The different functional groups of the substances were identified using Fourier Transform Infrared Spectroscopy (FTIR) analysis. The 2A6MP4MB crystal exhibits a significant optical transmittance throughout the complete visible spectrum and a lowered UV cutoff wavelength, according to studies conducted using UV-Vis spectrometers. The optical band gap energy (Eg) of a single crystal of 2A6MP4MB is 4.768[Formula: see text]eV. The compound’s photoluminescence (PL) spectrum in the title illustrates the green emission technique. We analyze the produced single crystal’s dielectric tensorial behavior at various frequencies. The produced 2A6MP4MB crystal’s third-order susceptibility, nonlinear refraction, and nonlinear absorption coefficient were evaluated using the [Formula: see text]-scan technique. A Vickers hardness tester was used to assess the created crystal’s mechanical stability.

Investigation on the growth aspects and properties of rubidium hydrogen succinate hydrate single crystal for NLO applications.

A novel semiorganic nonlinear optical single crystal of rubidium hydrogen succinate hydrate (RbHSH) was grown at room temperature using the slow evaporation solution growth technique (SEST) with water as a solvent for nonlinear optical applications. The grown crystal is a triclinic system with a centrosymmetric space group of P1̄ and the compound is stabilized by intramolecular O-H-O and C-H-O bonding. FTIR spectral studies were used to determine the various functional groups present in the material. The optical transmission spectra of the grown crystal demonstrated that a transparency of 89%, with a low cut off wavelength of 240 nm and an energy band gap of 5.21 eV, which is beneficial to developing advanced photonic and optoelectronic devices in the solar blind UV area. The grown crystal is thermally stable upto 174 °C. The electrical properties of RbHSH crystal exhibit low dielectric loss and a low dielectric constant at high frequencies tends to have good optical characteristics. Mechanical analysis demonstrated that the grown crystal shows the normal indentation size effect (ISE) and falls into the hard material category with n = 1.4. Photoconductivity measurements revealed negative photoconductivity. Photoluminescence studies showed that RbHSH emits blue light with a wavelength of 484 nm. Hirshfeld surface analysis was used to analyze intermolecular interactions in the RbHSH crystal. The grown RbHSH crystal piezoelectric charge coefficient have been calculated (d33 = 13 pC N-1) and it is suitable for piezoelectric device applications. Under continuous-wave laser excitation, the third order nonlinear refractive index (n2), absorption coefficient (β), and susceptibility (χ(3)) of the RbHSH crystal were found to be 1.6639 × 10-12 (cm2 W-1), 1.1739 × 10-5 (cm W-1) and 4.86331 × 10-9 esu, respectively.

Crystal Growth and Characterisation of Strontium on Thiourea

Thiourea, being a potential organic Non-linear optical material with high SHG efficiency having application in laser technology and photonic applications are grown as single crystals of Strontium chloride doped thioureaby slow evaporation solution growth technique (SEST), one of the best method for crystal growth at room temperature. It is furtheranalysed by single crystal XRD which infers thatthe Strontium Chloride doped thiourea crystal has monoclinicsystem. The surface morphology was studied by SEM-EDS, that confirms thepresence of Strontium in the doped specimen. FTIR reveals some slight variation in vibrational frequencies and no secondaryvibrational bandsarefoundin the doped specimen indicating the presence of some dopant

Lithium and Cesium Doping on the Properties of ZTS Crystals (Tris (Thiourea) Zinc (II) Sulphate)

The influence of alkali metals (Cs and Li) doping on the properties and crystal growth of tris(thiourea)zinc(II)sulphate crystals by slow evaporation solution growth technique at 30ºC has been investigated. Each metals as dopant incorporate into the crystal lattice even at its low concentrations is well confirmed by energy dispersive X – ray spectroscopy (EDS). In the powder X –ray diffraction (XRD), high intense peaks are observed for all doped specimens due to stress developed in the crystal because of doping when compared to pure one. Single crystal XRD reveals a nominal increase in the cell parameter values of the doped samples compared to pure. Presence of each alkali metal (Li, Cs) quantitatively is confirmed by inductively coupled plasma (ICP) technique. It is interesting to observe the enhancement of fluorescence intensity of pure ZTS by the dopant in the photoluminescence (PL) spectra. The grown crystals are also characterized by FT-IR, UV-Visible and TG/DSC methods. The second harmonic generation (SHG) efficiency, an essential character required for the single crystals to identify the non-linear optical (NLO) property, was performed by kurtz powder technique. 2.The characterization results of influence of various concentration of Mn (II) ion on the properties and crystalline perfection of ammoniumdihydrogenphosphate (ADP) crystal are presented. Using water as a solvent pure, 1 and 20 mol % of Mn (II) ion in the form manganese (II) sulphate added ADP crystals are prepared by slow evaporation solution growth technique (SEST). Well faceted grown crystals are characterised by different experimental techniques. The presence of Mn (II) in the doped specimens is confirmed by energy dispersive X-ray spectroscopy (EDS) and inductively coupled plasma (ICP) technique. High resolution X- ray diffraction (HRXRD) study of the doped samples when compared with the pure ADP crystal reveals interesting features. In the single crystal XRD studies, the dopants have not altered the lattice parameter values and the crystal system of pure ADP. Reduction in the intensity of peaks is observed in the powder XRD of all the doped samples. It is interesting to enhancement of fluorescence intensity of pure ADP by the dopants in the photoluminescence (PL) spectra. The surface morphology of the crystals is studied by scanning electron microscopy (SEM). The grown crystals are also characterized by FT-IR, UV-Vis and TG/DTA methods. The second harmonic generation (SHG) efficiency, which is an essential character required for the single crystals to identify the nonlinear optical (NLO) property, is performed by Kurtz powder technique. Increasing in concentrations of dopant enhance the SHG efficiency of ADP crystal.

Z-scan and mechanical analysis of 2-phenyl benzimidazole for optical switching application

The slow evaporation solution growth technique is used to grow single crystals of 2-phenylbenzimidazole (2PBMZ). The crystal belongs to the monoclinic system with space group C2/c, which is revealed through the single crystal XRD. The cutoff wavelength and optical band gap energy of the 2PBMZ crystal were observed at 568 nm and 1.96 ev respectively. The Vickers (Hv) hardness number, yield strength and stiffness constant are calculated, which is found to increase with the applied load. The Z-scan technique with He–Ne laser (632.8 nm) has been used to study the third-order nonlinear optical property of 2PBMZ crystal.

An investigative study on optical and dielectric characteristics of Thiourea Cadmium Hydrogen Borate NLO crystal for photonic applications

Single crystals of Thiourea Cadmium hydrogen borate (TCHB), a hybrid nonlinear optical (NLO) material, are grown from an aqueous solution by slow evaporation solution growth technique at ambient temperature. Characterization studies have been conducted to probe the nonlinear effects of the crystal. The crystalline nature of TCHB is explored using the single crystal X-ray diffraction technique. The chemical composition is resolved by the Fourier transform infrared (FTIR) spectroscopy and energy dispersive X-ray analysis. UV–Vis spectral studies analyze the transparency of the crystal. Optical studies illustrate the UV cut-off wavelength to be 285[Formula: see text]nm with wide window of transparency in the infrared and visible regions. The optical and electrical conductivity studies indicate superior optical response essential for optical computing and photonic applications. The Kurtz powder test has confirmed the NLO capability. The thermal stability is analyzed through a thermogravimetric study. Dielectric and AC conductivity measurements carried out over a wide range of frequencies (100[Formula: see text]Hz to 5[Formula: see text]MHz) for various temperatures establish the semiconducting and photonic capacity of TCBH crystal to be used as photodiodes, optical fibres and laser lights.

Synthesis, Crystal Structure, Spectroscopic Characterization and Anti-COVID-19 Molecular Docking Investigation of 2-(2-Formylphenoxy)acetamide

Compound 2-(2-formylphenoxy)acetamide was synthesized by adopting the slow evaporation solution growth technique. The spectroscopic techniques were studied experimentally and theoretically at DFT for the title compound. The X-ray diffraction analysis confirmed its crystal structure. The compound with the molecular formula C9H9NO3 crystallizes in the monoclinic crystal system with the centrosymmetric space group P21/n. The optimized structure, stability, hardness, softness, Mulliken charge distribution and molecular electrostatic potential (MEP) of the grown crystal were investigated using DFT calculations. Molecular docking studies were performed for the compound to evaluate its antiviral activity against SARS-CoV-2. The molecule has good binding affinity for the target protein 6NUS.

Physicochemical and Nonlinear Optical Properties of a Stilbazolium Family Single Crystal with Third Order Nonlinear Optical Activity

AbstractA novel counter anion group was incorporated with the organic stilbazolium cation (C16H19N2+) to yield a new third‐harmonic‐generation‐active single crystal of 4‐[2‐(4‐dimethylamino‐phenyl)‐vinyl]‐1‐methyl‐pyridinium 2‐nitroaniline‐4‐sulfonate (DSNA). The slow evaporation solution growth technique is employed to obtain DSNA crystals, whose nonlinear responses are analysed through a continuous wave laser Z scan experiment. The thermally induced strong reverse saturation absorption and self‐defocusing behaviour of the DSNA crystal suggests that the material could be used as an optical limiting device. Optical characterization shows that the lower absorption edge falls in the visible region (530 nm), with a broad transparency range of 0.53 to 1 μm. Exploration of other optical constants, such as extinction coefficient (k=10−4), emission wavelength (602 nm – red light), optical (σopt=1010 Ωm−1) and electrical conductivity (σelc=1011 Ωm−1) also concludes that the DSNA crystal could be potentially employed in optoelectronic devices. The various bonds and their corresponding lengths and angles involved in the formation of DSNA ionic crystal are evaluated by means of single‐crystal X‐ray diffraction (SCXRD). Linear and nonlinear optical property findings undoubtedly affirm that the titular DSNA crystal is an effective nonlinear optical (NLO) crystal.

A methodical investigation on the growth and characterization of a third-order nonlinear optical novel co-crystal of 8-hydroxyquinolinium phthalate: X-ray, Hirshfeld surface, optical, mechanical, thermal and DFT analysis

A novel non-linear optical single crystal of 8-hydroxyquinolinium phthalate has been as-synthesised by a slow evaporation solution growth technique. Single-crystal X-ray diffraction analysis affirms that it belongs to a monoclinic crystal system. While UV–visible spectroscopy shows its optical transparency with a direct band gap of 2.80 eV, a photoluminescence study confirms a principal yellow emission at 370 nm excitation. Furthermore, the mechanical and thermal properties along with the functional groups’ study have also been laid out in this paper. Intermolecular interactions present in the crystal are ascertained from Hirshfeld surface and fingerprint plot studies. The Z-scan technique has reportedly affirmed third harmonics generation in the same. Theoretical calculations using DFT modelling further testify to the experimental observations thereby laying out the framework of the mentioned crystal in terms of its optimized geometry, molecular electrostatic potential, frontier molecular orbital, natural bond orbital and natural population analysis along with vibrational assignments and UV absorption analysis.

Synthesis, experimental and theoretical studies of morpholinium bromide single crystal for NLO application

Due to the electronic applications, non-linear optical (NLO) materials are receiving research attention. A non-linear optical material, morpholinium bromide (MBr) single crystal with dimensions of 14 × 9 × 3 mm3 was grown successfully by slow evaporation solution growth technique. The synthesized crystal belongs to monoclinic crystal with space group P21/c, which was confirmed through single crystal XRD (SXRD) analysis. Further, powder XRD analysis was used to record several dispersion peaks and the presence of dispersion peak positions for the as-grown material is correlated with the scattering peak state. The optimised molecular structure, HOMO-LUMO, NBO, MEP and Mulliken atomic charges of MBr crystal were theoretically investigated using B3LYP with a 6–311 G ++(d, p) basis set. FTIR studies revelas the functional components present in the grown material. The optical band gap was found to be 3.3 eV with a transmittance cut-off wavelength of 362 nm. TG-DTA analysis was done to understand the as-grown MBr crystal's temperature withstanding capability by assessing the weight loss associated with the corresponding decomposition peak. The potential of the crystal to stand up to laser power is investigated using laser damage threshold (LDT) studies. The Z-scan study is implemented to the polished MBr crystal to assess its nonlinear refractive index (n2), absorption coefficient (β) and susceptibility χ(3) for its usefulness in optoelectronic applications.

Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

AbstractAn organic 5‐methyl‐1H‐imidazole‐3‐ium‐4‐carboxybutanoate (5MIC) co‐crystal is grown by slow evaporation solution growth technique (SEST) at room temperature. The 5MIC is synthesized using 4‐methylimidazole and glutaric acid in a 1:1 ratio using methanol as a solvent. The 5MIC crystal lattice parameters are identified using single‐crystal X‐ray diffraction analysis. The experimental X‐ray diffraction (XRD) and DFT structural parameter values have good correlations. The intermolecular interactions of the 5MIC crystal are found using Hirshfeld surface and 2D fingerprint plots. The computed C–N stretching vibration of the imidazole ring is observed at 1498, 1233, and 1064 cm−1. The HOMO is located on 4‐methylimidazole moiety of 5MIC molecule. Densities of state are used to find out the molecular orbital compositions of the 5MIC molecule. Mulliken analysis shows that the C13 (−0.86) atom has the lowest negative charge. The MEP surface color coded of 5MIC lies between 7.950 e−3 and −7.950 e−3. The 5MIC molecule has four types of intermolecular transitions. The first‐order hyperpolarizability (β) value of 5MIC molecule is 5.48×10−30 esu. The 5MIC crystal is thermaly stable up to 146 °C. The photoluminescence emission is observed from 400 to 600 nm. The 5MIC crystal shows SHG characteristics.

Crystal design of novel Piperazinum Isophthalate (PIP): Growth, Structural, Thermal, Spectral, Mechanical and Optical properties for NLO application

Novel organic single crystal Piperazinum Isophthalate (PIP) has been synthesized and grown by the slow evaporation solution growth technique. The structural analysis of the single crystal was assessed by the single crystal X-ray diffraction and from a thorough literature survey, it is confirmed that the structure is claims to be the reported for the first time. The FT-IR analysis is used to confirm the different vibrational modes present in the crystal. Utilizing Vicker's Microhardness tester, the mechanical behavior of the crystal was examined and its related constants were computed. Mechanical analysis reveals that the grown crystal exhibits Reverse Indentation Size Effect (RISE) and also found that it belongs to the soft material category with n = 8. The TG/DTA technique is used to analyze the thermal property of the grown crystal and found that PIP is thermally stable up to 271°C. The optical property of the PIP crystal is analyzed using the UV–Vis NIR Spectroscopy, it is observed that PIP has good transparency in the entire visible region with a cutoff wavelength of 281 nm. The Laser Damage Threshold (LDT) of the PIP single crystal was studied by the Q-switched Nd-YAG laser of the wavelength 532 nm and the computed LDT value is 7.3047 GW/cm2. The third order non-linear optical properties of the grown crystal were analyzed by Z - scan technique and the obtained results confirm high nonlinear susceptibility(X(3) = 1.2728× 10−7esu) with self-defousing nature. From the above discussion, we may infer that the grown PIP crystal will be a promising material for optoelectronic device fabrication.

Growth, structural and optical analysis of sodium sulphamate single crystal for NLO applications

The slow evaporation solution growth technique (SEST) was used to successfully grow inorganic single crystals of sodium sulphamate (NaS) in ambient conditions. The titled crystal’s structural and optical characteristics were evaluated using a variety of spectroscopic techniques. Powder X-ray diffraction (PXRD) analysis and Fourier transform infrared (FT-IR) spectroscopy were used to examine the crystal structure characteristics. Using UV-Vis spectroscopy, the optical properties of the NaS crystal were carefully examined, and the optical bandgap was determined using Tauc’s plot. The HR-XRD analysis examined crystalline perfection. Additionally, photoluminescence spectroscopy determined the emission spectra, and time-resolved photoluminescence measured the decay rate. The [Formula: see text]-scan technique was also used to examine the titled crystal’s nonlinear optical (NLO) performance.

Investigation on growth, crystal structure, third-order optical nonlinearity properties and DFT computational studies of novel proton transfer 3-aminopyridine P-nitrobenzoate P-nitrobenzoic acid (3APPNB) single crystal for third-order NLO applications

A new organic single crystal of 3-aminopyridine p-nitrobenzoate p-nitrobenzoic acid (3APPNB) with a size of 8 × 4 × 2 mm3 was grown by slow evaporation solution growth technique at room temperature using methanol solvent. The lattice parameter values were evaluated with the help of single crystal XRD and it confirms that the 3APPNB crystal belongs to triclinic crystal structure and the space group P-1. Crystal unit cell parameters are a = 9.3384(5) Å, b = 10.0403(5) Å, c = 11.094(6) Å, α = 109.4940(10)°, β = 93.964(2)°, γ = 99.890(2)° and V = 957.03 (9) (Å3) were determined. The 3APPNB crystal crystallizes in a centrosymmetric nature, triclinic system and space group P-1. SCXRD study shows that both the anion and the cation are interlinked to each other by two types of symmetrical intermolecular C–H…O and N–H···O hydrogen bonds. The crystalline nature and hkl phases have been determined using Powder XRD studies. The presence of different vibrational groups in the 3APPNB compound is examined by employing Fourier transform infrared (FT-IR) spectral analysis. UV–Vis-DRS spectral analysis signifies that the 3APPNB has a wide transmittance (98 %) and a cut-off wavelength of around 317 nm. The etch pit density (EDP) of 3APPNB crystal was examined by a chemical etching analysis. The thermal studies expose that 3APPNB is thermally stable up to 172 °C. The surface morphology of the 3APPNB is analyzed by SEM. The nonlinear properties like β, n2 and χ(3) were measured through the Z-scan analysis and the values were calculated to be 5.78 × 10−5 m/W, 8.05 × 10−12 m2/W) and χ(3) = 8.936 × 10−9. The third-order nonlinear optical (TONLO) χ(3) values are higher. The achieved TONLO χ(3) value when compared to other similar constituents is owing to the tarnish movement of π-electron configuration from the donor to an acceptor that makes the molecules highly polarized. The results reveal that the 3APPNB crystal finds applications in devices like optical switching and optical limiting. The quantum-chemical theoretical analyses are performed to measure the intrinsic properties of the 3APPNB molecules using DFT calculation. The band gap, orbital energy and second hyperpolarizability are also studied using changing the applied field. Furthermore, Quantum chemical calculations are used to obtain the MESP, HOMO-LUMO and first-order hyperpolarizability for the 3APPNB compound.

Effect of urea on optical properties of potassium hydrogen phthalate (KHP) single crystals for NLO applications

Semi-organic carbamide (urea) doped potassium hydrogen phthalate (KHP) crystals grown from slow evaporation solution growth technique. The grown crystals were subjected to powder XRD analysis and doped KHP crystallizes in orthorhombic structure with space group Pca21. FTIR spectrum confirms the presence of major functional groups and shows minor distortion of functional groups due to effect of dopant. SEM studies revealed, the effectiveness urea dopant on surface morphology of grown crystals. From thermal studies, it is found that, both undoped and urea doped KHP were stable up to 300 °C. UV–Visible studies showed, the grown crystals were transparent in the entire visible region and calculated optical band gap from Tauc’s plots. The SHG studies of the grown crystals have been confirmed by Kurtz-Perry powder technique.