Monohydrate Single Crystals Research Articles

Synthesis, growth and nonlinear optical properties of imidazolium hydrogen adipate monohydrate single crystal

A single crystal of Imidazolium Hydrogen Adipate Monohydrate (IHAM) has been obtained by the slow evaporation technique. The grown crystal belongs to the Triclinic crystal system. The spectral studies were further used to confirm the structure. The Hirshfeld analysis suggests that the major bonding in the crystal occurs through the Hydrogen atom constituting 69 % of the total bonding. The Void analysis shows a lower percentage of voids suggesting that the crystal is strongly packed. The optical constants such as optical and electrical conductivity, optical susceptibility and extinction coefficient were elucidated from the UV–Vis-NIR analysis. The refractive index of IHAM was determined to be 1.391 by the Prism Coupler. The work-hardening coefficient of the title compound was found to be 1.14 which classifies the material as hard. The hardness number shows the normal Indentation Size Effect (ISE). The electrical characteristics were studied by using the dielectric analyser. The solid-state parameters such as the Fermi gap, Penn gap and optical electronegativity were calculated based on the dielectric parameters. The electronic polarizability calculated by different methods is in mutual agreement. The TG/DTA analysis suggests that the material is suitable for applications up to 79 °C. The Z-Scan analysis confirms the Reverse Saturable Absorption behaviour. The third-order nonlinear susceptibility was calculated as 9.77×10−9 esu.

Analysis on optical, thermal and third-order nonlinear properties of L-histidine hydrochloride monohydrate single crystal

This research contributes valuable insights into the understanding of third-order nonlinear optical effects in L-histidine hydrochloride monohydrate (LHHC) single crystal, offering a foundation for future work in optimizing its properties for practical applications in the field of nonlinear optics. It presents a systematic analysis into the LHHC crystal properties harvested by slow evaporation solution (SEST) method. Originally, structure of the compound was confirmed through single crystal x-ray diffraction and powder x-ray diffraction analysis. FTIR analysis was performed to get information about molecular composition of the compound. The assessment of the optical quality of LHHC single crystal was done by UV–Visible and photoluminescence spectroscopies. TG-DTA was employed to assess the stability of the single crystal under different temperature conditions. Z-scan technique, with an open aperture (OA) & closed aperture (CA) configuration, was employed to comprehensively explore the third-order nonlinear response of LHHC single crystal. The nonlinear absorption coefficient β is determined to be 5.32 × 10−10 cm W−1. The NLR index (n2) is calculated as −2.72 × 10−15 cm2 W−1.

Influence of pH on growth, structural, thermal, linear and nonlinear optical properties of L-asparagine monohydrate single crystal

This report presents investigation on influence of pH on growth, structural, thermal, linear and nonlinear optical properties of L-asparagine monohydrate (LAM) single crystal for the first time. Single crystals of LAM were grown at different pH by solution growth method by allowing slow evaporation of solvent. Crystal grown at pH 6.4 grows slowly as compare to other crystals grown at other pH values. The slight variation in lattice parameters of grown crystals has been confirmed by powder X-ray diffraction study. FT-IR study confirms the presence of functional groups of LAM in all grown crystals. Influence of pH on optical quality of crystals has been discussed. The crystal grown at pH 5.4 has maximum optical transparency and shows 2 and 20 % more transmission than crystals grown at pH 4.4 and 6.4, respectively. Other optical parameters like cutoff wavelength (λmax), band gap (Eg), linear refractive index (n), reflectance, extinction coefficient (k), electrical susceptibility (χ), optical conductivity(σop), electrical conductivity (σel) and Urbach energy (Eu) of all crystals have been evaluated from transmission data. The LAM crystal grown at pH 6.4 show high values of third order nonlinear optical parameters, as compare to other grown crystals, that attest its suitability for applications like higher harmonic generation, optical switching, optical limiting and other photonic applications over other grown crystals. Thermal stability of the grown crystals has been attested by TG-DTA study.

Experimental and theoretical investigation on the SR method grown semi-organic Piperazinium Tetrachlorozincate Monohydrate (PTZM) single crystal for optoelectronic applications

Efficient semi organic nonlinear optical (NLO) Piperazinium Tetrachlorozincate monohydrate (PTZM) [C4H12N2][ZnCL4]·H2O single crystals have been grown by slow evaporation solution technique (SEST) and Sankaranarayanan-Ramasamy (SR) method using water as solvent. Single crystal X-ray diffraction (SXRD) analysis reveals the unit cell parameters of the grown crystal. The morphology of the grown crystal was identified by the single crystal XRD analysis. The electrical properties, dielectric constant, dielectric loss and piezoelectric (d33) coefficient were determined. The etch pit density of PTZM crystal has been calculated by using the chemical etching analysis. The laser damage threshold (LDT) analysis was investigated by Nd: YAG laser and the wavelength of laser is 1064 nm. The mechanical stability of the grown PTZM crystal was studied using Vickers microhardness measurement. Utilizing quantum chemical calculations, the PTZM compound is analyzed for vibrational properties, HOMO and LUMO characteristics, NBO interactions, and the determination of first-order hyperpolarizability. The nonlinear susceptibility and first-order hyperpolarizability results provide compelling evidence and affirm the PTZM molecule’s potential as a strong candidate for nonlinear optical (NLO) applications.

Synthesis, growth, and characterizations of bis-ethylene diammonium diphenolsulfonate monohydrate single crystal: Optoelectronic and antibacterial aspects

Bis-Ethylene Diammonium di-Phenolsulfonate monohydrate (EDDSM) single crystal was amalgamated by the process of slow evaporation solution with water and ethanol as blended solvents at room temperature. The synthesized crystal EDDSM structure was resolved by diffraction of X- rays using single crystal technique. The identification of different functional groups, various kinds of carbon atoms as well as protons in the EDDSM crystal were established by13Cand 1H NMR spectra respectively. The optical properties were studied, using optical absorption along with photoluminescence studies. The stability of EDDSM single crystal against temperature and mechanical stress was studied by examining TGA/DTA and Vickers micro hardness respectively. The nonlinear nature of the grown EDDSM was observed and established by ‘Second Harmonic Generation’ (SHG). The antibacterial and antifungal activities of EDDSM was evaluated using Staphylococcus aureus, Streptococcus mutans, Klebsiella pneumoniae, Pseudomonas aeruginosa whereas Aspergillus niger and Candida albicans. These reported features and characterizations establish the reported compound as a promising crystal.

Investigation of growth, optical, dielectric, and piezoelectric material of Adeninium sulfosalicylate monohydrate (ADSAM) single crystal for non-linear optical applications

Investigation of growth, optical, dielectric, and piezoelectric material of Adeninium sulfosalicylate monohydrate (ADSAM) single crystal for non-linear optical applications

Comparative investigation on slow evaporation solution technique and Sankaranarayanan-Ramasamy (SR) method semi-organic Piperazinium Tetrachlorozincate Monohydrate (PTCZM) single crystal for optoelectronic applications

Comparative investigation on slow evaporation solution technique and Sankaranarayanan-Ramasamy (SR) method semi-organic Piperazinium Tetrachlorozincate Monohydrate (PTCZM) single crystal for optoelectronic applications

A comprehensive study on synthesis, growth and characterization of Guanidinium 4-chloro-3-nitrobenzoate monohydrate (G4C3NBM) single crystal for NLO applications: A third order nonlinear optical material

The growth of guanidinium and benzoic acid based single crystal Guanidium 4‑chloro-3-nitrobenzoate monohydrate (G4C3NBM) was carried out via the process of slow evaporation using mixed solvents (water and ethanol). G4C3NBM crystals were obtained and multiple characterization techniques have been taken into consideration. To ascertain G4C3NBM crystal's structure, Single Crystal X-ray Diffraction (SXRD) study was performed and thereby cell parameter values were computed. The crystalline nature of G4C3NBM was elucidated by Powder X-ray Diffraction (PXRD) study. Fourier Transform Infrared Spectroscopy (FTIR) study was executed to know the vibrational assignments of G4C3NBM crystal. The linear optical properties of G4C3NBM crystal were investigated through UV–visible–NIR analysis. In addition, Photoluminescence (PL) spectra exhibited the emission characteristics of the crystal. The thermal stability of G4C3NBM was probed by utilizing TGA -DTA study. The Nd-YAG Laser (1064 nm) was employed to assess target crystal's Laser Damage Threshold (LDT) and a comparison was performed with other similar NLO crystals. The mechanical nature and various mechanical parameters were determined with the help of Vickers's Micro Hardness Test. A Z-Scan method was put to use to delve into the third order nonlinearities of G4C3NBM crystal and computations of all the related parameters were carried out. The promising results of the above studies and work performed indicate the excellent potential possessed by Guanidinium 4‑chloro-3-nitrobenzoate monohydrate (G4C3NBM) crystal for use in NLO applications.

Shock wave induced order to disorder type phase transition of cobalt chloride hexahydrate doped l-histidine hydrochloride monohydrate single crystal

The impact of supersonic shock waves upon materials is one of the fascinating areas of active research in material science. Phase transition behaviour of materials, when subjected to shock waves, is also of great interest in this field. In the present investigation, we have proved the impact of shock wave-induced order–disorder type phase transition of cobalt chloride hexahydrate doped L-histidine hydrochloride monohydrate single crystal. The test crystal was subjected to the corresponding shock pulse counts of 0, 1, 2, 3, and 4 with Mach number 1.7 until the third shock condition, there wasn't a phase change; however, in the fourth shocked condition, there was a phase transition of the order–disorder type noted. X-ray diffractometry, Raman spectroscopy, and UV–Visible spectroscopy are three different analytical techniques that have been used to confirm the aforementioned phase transitions. The order–disorder phase transition enables the investigation of novel aspects of a material's structural properties. The grown crystal had reacted to shock wave exposure in terms of the type of phase transition order–disorder.

Investigation of structural, mechanical, dielectric, and thermal behaviour of pure and L-H doped LSMH single crystals

Lithium Sulphate Monohydrate (LSMH) and L-histidine amino acid doped Lithium Sulphate Monohydrate single crystals in a conjugate solution were grown using a slow evaporation process. The mechanical properties, thermal stability, and dielectric properties have all been confirmed by using various characterization techniques. Powder X-Ray diffraction studies were used to examine the space group and its lattice parameters, and the results showed that both crystals were arranged in a monoclinic system that was non-Centro symmetric and had the space group P21. Functional groups that were present in the grown samples were explained in great detail by Fourier Transform Infrared Spectroscopy. EDAX analysis was used to identify the measurements of the various elements that were present in the crystal sample of Lithium Sulphate Monohydrate doped with L-histidine amino acid. A Vickers micro hardness analyzer was used to determine the crystals' hardness characteristics. In-depth explanations were provided for the thermal stability of the samples, which was determined by TG/DTA analysis. The electrical behaviour of the pure LSMH and L-Histidine-doped LSMH crystal was observed using the LCRZ metre.

Synthesis, Spectroscopic Analysis, Charge and Proton Transfer Interaction Studies, In-Vitro, and In-Silico Antimicrobial, Pharmacokinetics Studies of Piperazin-1-Ium 4-Aminobenzoate Monohydrate: A Density Functional Theory Approach

Piperazin-1-ium 4-aminobenzoate monohydrate (PPAB) single crystals were grown by slow evaporation method. The grown crystal PPAB has been characterized by single-crystal X-ray diffraction, FTIR, FT-Raman, and UV-visible analysis. The B3LYP method and 6-311G (d, p) basis set were used to optimize the structure. The title compound was investigated theoretically and experimentally by FT-IR, FT-Raman, and UV-Vis spectral analysis. The presence of various functional groups in the structure was elucidated by FTIR and FT-Raman spectral studies. The intermolecular interactions within the crystal structure were investigated using Hirshfeld surface analysis. The crystal packing diagram reveals interesting non-covalent interactions involving C–H···O, N–H···O, and N–H···N hydrogen bonds, leading to the generation of 3D supramolecular architecture. The charge transfer within the molecule was deeply analyzed by using the NBO approach. The molecular electrostatic potential (MEP) and the local reactivity descriptors, such as Fukui function (fk +, fk −) analyses were performed to determine the reactive sites within the molecule. The HOMO and LUMO analysis was used to determine the chemical reactivity and bioactivity of the molecule. Hole-electron analysis was performed to analyze the charge transfer in an excited state. Based on the hole-electron analysis, the inter-fragment charge transfer (IFCT) analysis establishes the amount of charge transfer among different fragments. Topological analyses, such as AIM, RDG, and ELF were carried out to identify the non-covalent interaction within the molecule. The molecular docking studies of the molecule are performed to investigate the binding affinity of the ligand with the protein receptor. Drug-likeness properties, such as Lipinski’s rule of five, adsorption, distribution, metabolism, excretion, and toxicity (ADMET) have been investigated by in silico web-based tools like SwissADME and ADMETlab.

Vibrational spectra and quantum chemical investigations on nicotinium nitrate monohydrate single crystal for anti bacterial studies

Nicotinium Nitrate Monohydrate (NNM) was grown by slow evaporation method. The arrangment of the molecules and hydrogen bonding intractionsin the grown crystal were analyzed using single crystal XRD. The structure, functional groups (vibrational analysis) and electronic properties (Mulliken and HOMO-LUMO analysis) were calculated by the density functional theory (DFT)/B3LYP/wB97XD method using 6–311++G (d,p) basis set. Also, the binding energy and the effect of basis set superposition error (BSSE) on the ring motifs have been investigated. The intermolecular interactions and charge delocalization density of NNM crystal have been analyzed using NBO 3.1 program. The strength of intermolecular interaction was further analyzed by 3D Hirshfeld surface analysis using fingerprint plot. Improved solubility of the title crystal NNM shows an enhanced physio-chemical activity compared to pure vitamin B3 (Nicotinic acid). The antibacterial activity of NNM crystal increased against Staphylococcus aureus a gram-positive bacteria when compared with pure nicotinic acid.

Growth, Structural, Second Harmonic Generation and Quantum Chemical Analysis of N,N'-Diphenylguanidinium Nicotinate Hydrate

Solution growth approach was used to create N,N՛-Diphenylguanidinium Nicotinate Monohydrate (DPGNH) single crystals with a fine habitat. X-ray diffraction examination of a single crystal revealed the structural characteristics. Density Functional Theory (DFT) investigations were carried out to divulge the structural, spectral, Frontier Molecular Orbitals (FMO’s) and Non-Linear Optical (NLO) properties of N,N՛-Diphenylguanidinium Nicotinate Monohydrate (DPGNH) at molecular level. The molecular structure of DPGNH was optimized utilizing B3LYP/6-31G (d,p) level of theory. This optimized molecular structure was further used to examine the computed UV-vis spectra. The FMO’s were further explored to known about the electron transfer within DPGNH molecule. In order to shed light on the Second Harmonic Generation (SHG) at the molecular level, the NLO characteristics were evaluated using DFT. By using the Kurtz-Perry powder approach, the experimental Second Harmonic Generation (SHG) was examined.

Investigation on growth, growth kinetics and characterization of L-valine L-valinium perchlorate monohydrate single crystal

The ultimate focus of this paper is on nucleation and growth kinetics, structural and dielectric behavior of l-valine l-valinium perchlorate monohydrate (LVPM) single crystal. LVPM single crystals were grown by conventional slow evaporation technique at room temperature. Salient nucleation parameters, essential for the growth of good quality crystal were estimated with the help of solubility curve and Classical Nucleation Theory (CNT). Single Crystal X-ray Diffraction (SC-XRD) analysis reveals that the synthesized crystal (LVPM) possesses monoclinic structure with lattice parameters as a = 11.227 Å, b = 5.82 Å, c = 13.08 Å, α = γ = 90º and β = 91º. The above results were also confirmed by powder XRD study. The structure of the grown crystal was analyzed by using SHELXT-2014/7 program. It is found that grown crystal belongs to non-centrosymmetric space group P21. All the functional groups and also carboxyl and amino functional groups of LVPM crystal were identified and confirmed by Fourier Transform Infra-red (FTIR) spectroscopy. The molecular structure of the grown crystal and in particular, the presence of amino group was discussed by using 1H and 13C Nuclear Magnetic Resonance (NMR) spectra. The low values of dielectric constant and dielectric loss at higher frequencies indicate that the grown crystal enhances the Second Harmonic Generation (SHG) efficiency. The activation energy of the grown crystal was estimated as 0.1433 eV from AC conductivity study. Kurtz and Perry powder experiment was performed to explore the Nonlinear Optical (NLO) properties of LVPM and its SHG efficiency was found 1.5 times of KDP (1.5’ KDP). The grown material was also found possessing SHG efficiency nearly five times higher than most of the l-arginine compounds. Since the grown material belongs to non-centrosymmetric group and exhibits improved structural, NLO and dielectric behavior, the material will be useful in optoelectronic devices, fiber optic communication, computing, optical switching, image reconstruction, optical storage technology, 3D-images, etc.

Laser damage threshold, antimicrobial efficacy and physicochemical properties of an organometallic L-proline lithium chloride monohydrate single crystal for NLO application and optoelectronic device fabrication

Laser damage threshold, antimicrobial efficacy and physicochemical properties of an organometallic L-proline lithium chloride monohydrate single crystal for NLO application and optoelectronic device fabrication

Growth, spectral and quantum chemical investigation on hexamethylenetetramine 4-nitrophenol monohydrate single crystals for second harmonic generation and optical limiting applications

To grow single crystals of hexamethylenetetramine 4-nitrophenol monohydrate (HMTNP), the solvent evaporation method was used. The single crystal X-ray diffraction (SCXRD) method is used to confirm the crystal lattice parameters and space group. Powder X-ray diffraction, 1H, and 13C NMR, FTIR, and FT-Raman spectroscopy were employed to investigate the title crystal's crystalline nature, molecular arrangement, and presence of functional groups. The Hirshfeld surface study is aimed at investigating the intermolecular charge-transfer interactions that occur in HMTNP owing to the presence of OH···N, CH···O, and OH···O hydrogen bonds. UV-Visible and photoluminescence studies were used to determine the lower cut-off wavelength and emission peaks. Additionally, the title crystal's optical band gap energy has been estimated to be 3.17 nm. Dielectric and photoconductivity investigations of the single crystal revealed dielectric constant values and a negative photoconductivity response. The Second Harmonic Generation (SHG) efficiency of the powder crystal is 4.31 times that of a conventional KDP crystal. In Z-scan and optical limiting experiments, the self-defocusing nature and optical limiting behavior of HMTNP were demonstrated. Furthermore, DFT calculations at the B3LYP/6–311++G(d,p) level of theory were utilized to investigate the formed crystal's molecular structural geometry, molecular vibration, intermolecular charge transfer interactions and hyperpolarizability.

Overview on L-asparagine monohydrate single crystal: A non-essential amino acid

This paper reviews the growth and properties of L-asparagine monohydrate (L-ASPM) single crystal. The growth technique by which a well-defined bulk-sized single crystal can be grown is also reported. The various reported studies done over titled crystal signify its suitability for various optoelectronic applications. This paper also includes few derivative compounds of L-asparagine (L-ASP), their structural review has also been incorporated to evaluate its structural bonding and atomic arrangement. Various advanced characterization and their outcomes were also discussed in detail from all the available reported literature which mainly emphasizes on the vast applicability of the crystal. The L-ASPM single crystal is a potential candidate to be used in various optical applications.

Structure, growth, characterization and anti-microbial activities of L-Isoleucinium-4-methylbenzenesulfonate monohydrate single crystals

The synthesis, growth, crystal structure, characterization, and antimicrobial activities of L-Isoleucinium-4-methylbenzenesulfonate monohydrate are all covered in this paper (LI4MBSA). Slow evaporation solution growth technique was used to grow single crystals of the title compound. At 293 K, single crystal X-ray diffraction analysis was used to establish the crystal structure, which showed that the compound crystallises in a monoclinic crystal system with a space group of P21 (Z = 2). The grown crystal was then subjected to FT-IR, FT Raman, and UV–Visible spectral analysis to validate the molecular structure. The material is thermally stable up to 120 °C, according to thermal analysis. The title compound's SHG density was compared to KDP using the Kurtz – Perry powder technique. The disc diffusion approach was used to test the title compound's antibacterial properties. As compared to Gram-positive bacteria, LI4MBSA reported a lot of activity against Gram-negative bacteria.

Growth, computational studies, and docking analysis on α-pyrrolidinopentiophenone hydrochloride monohydrate single crystal

The title compound, α -pyrrolidinopentiophenone hydrochloride monohydrate (α-PVP) was grown using the solvent methanol through solution growth technique at room temperature. The crystalline nature and its parameters were confirmed by single and powder X-ray diffraction (XRD) studies. The Fourier Transform Infrared Spectroscopy was used to identify the presence of vibrational frequencies for the title compound. UV–vis-NIR spectral and fluorescence analyses were carried out in order to ascertain its optical properties. Through 3D molecular Hirshfeld surface analysis, the crystal with multi inter contacts was pictured while its total surface area was quantified using a 2D fingerprint generated by DFT/B3LYP/6–311++G (d,p) in the standard basis set method, and the bandgap energy was measured. The MEP map was examined, for analyzing electrophilic and nucleophilic attack sites. The molecular NLO properties such as static dipole moment, mean polarizability, anisotropy of polarizability, and first-order hyperpolarizability were calculated. To investigate the biological activity of the α-PVP molecule, molecular docking was used to determine the lengths of hydrogen bonds and binding energy with various antifungal proteins.

Crystal structure, Hirshfeld surface, DFT calculations of guanidinium 4-hydroxybenzoate monohydrate (GuB) single crystal: A potential candidate for nonlinear optical applications

The crystal description of GuB crystal was studied using x-ray diffraction study. The bonding interactions of GuB single crystal were discussed. The presence of functional groups of GuB crystal was determined using FT-IR spectral study. The defects present on the surface of GuB crystal was examined through chemical etching study. The mechanical stability of GuB crystal was analyzed using Vicker's microhardness study. The variation of dielectric constant and dielectric loss of GuB single crystal was recorded for different temperatures. Hirshfeld surface analysis was done for the GuB molecule to analyze the molecule interaction behavior. The theoretical investigation of GuB molecule was carried out using DFT calculation. The GuB molecule was optimized using B3LYP/6–31+g(d,p) basis set. The bond angle and bond length obtained theoretically was compared with the experimental values. The Frontier Molecular Orbital analysis ascertained the bandgap energy of GuB molecule. The nonlinear behavior and dipole moment of GuB molecule was analyzed using hyperpolarizability calculations.