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.

The single crystal of sodium bis(malonato)borate monohydrate (SBMBM) was grown using the Slow Evaporation Solution Technique(SEST). To analyze the crystal lattice parameters of the grown SBMBM crystal, Single Crystal X-Ray Diffraction analysis were used. The results shows that the crystal belongs to Triclinic crystal system with space group P21/n with lattice parameters A = 7.9058 (4) & Aring;, B = 8.2979 (5) & Aring;, and C = 14.6473 (9) & Aring;, where alpha = 90 degrees, (3 = 101.565 (2)degrees, and gamma = 90 degrees The theoretical calculation utilizing HF/LANL2DZ and the experimental results agree rather well. The molecular optimized geometry, FT-IR, and the energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated using the HF/LANL2DZ basis set. The several functional groups in the SBMBM crystal are investigated by FT-IR spectrum. Studies of UV-visible NIR transmittance indicate that the crystal has a high transmittance throughout the whole visible spectrum. Using the Z-scan technique, third-order nonlinear optical (NLO) property of SBMBM crystal is analysed, and the linear and nonlinear refractive index are computed. chi 3 = 4.49 x 10-6esu is the third-order nonlinear optical susceptibility.

Imidazole compounds, renowned for their versatile coordination chemistry and biological significance, exhibit unique synergistic properties when combined with tin halogen derivatives. This study reports the synthesis and characterization of two novel organic-inorganic hybrids, prepared by the interaction of 1-methyl imidazole with HX(X = Cl, Br). Depending on the halides present, further coordination and ion pair formation occurs, resulting in different products, bis(1-methylimidazolium) hexachlorostannate(IV) (1) and bis(1-methylimidazolium) hexabromostannate(IV) (2), The compounds (I) and (II) exhibit tunable band gaps of 4.00 eV and 2.70 eV, respectively, based on the halide ion. Single-crystal X-ray analysis revealed intricate hydrogen-bonding networks between 1-methylimidazolium cations and SnX62- anions, contributing to the structural stability. Bond valence sum (BVS) calculations confirmed the oxidation state of tin to be approximately +4 in both compounds. Notably, Z-scan studies demonstrated significant third-order nonlinear optical (NLO) properties, highlighting their potential in photonic applications. Hirshfeld surface analysis further underscored the influence of intermolecular interactions on crystal packing. These findings present new opportunities for designing tunable band gap materials with enhanced NLO properties, offering promising prospects for optoelectronic and photonic applications. The findings provide a foundation for future investigations into the design of imidazole-tin halogen frameworks with enhanced functionalities.

An organic complex derived from 2,6-diaminopyridinium hydrogen malonate (DAPMAL) was studied for its crystal growth, structure and properties including its non-linear optical (NLO) behavior. Single-crystal X-ray diffraction (SXRD) confirmed a monoclinic crystalline structure with a C2/c (15) space group. Density functional theory (DFT) calculations using the B3LYP/6311G(d, p) approach revealed significant hyperpolarizability indicative of strong NLO behavior. The natural bond orbital analysis is performed to identify hydrogen bonding and charge transfer interaction. A combined experimental and theoretical quantum chemical calculation has been accomplished to examine the molecule’s geometry, vibrational wavenumber, electronic transition, and NLO activity. Molecular electrostatic potential and are carried out to identify chemical reactivity and charge transfer interaction. The HOMO–LUMO energy gap for DAPMAL was calculated to be 5.926 eV at the B3LYP/6-311G(d,p) level of theory. The hole–electron analysis was performed to determine the type of excitation. Reduced density gradient is performed to identify the hydrogen bonding, steric, and van der Waals interactions. Thermal analysis (TG–DTA) shows thermal stability at 185 ℃ and decomposition patterns, while SEM–EDX is used to find the material’s purity and crystalline nature. UV–visible spectroscopy demonstrated transparency with a lower cutoff wavelength of 210 nm and fluorescence spectroscopy revealed 628 nm shows red emission. The Z-scan technique further validated 3.49E-06 the compound’s NLO potential for DAPMAL.

For the development of nonlinear optical (NLO) materials, compositions of cadmium chloride (CC) and Morpholinium bromide (MB) molecules were utilized to form metal-organic materials. Morpholinium bromide was incorporated with cadmium metal to have electron charge transfer by constructing acentric structures that take advantage of strong third-order nonlinear optical properties. Bis Morpholinium cadmium bromide (BMCB) crystals were synthesized by a slow evaporation method (SEST). The BMCB crystal belongs to monoclinic P21/c space group with four molecules in the unit cell (a = 6.7607(4) & Aring;, b = 16.5811(2) & Aring;, c = 14.9744(2) & Aring;, beta=94.136 (3) degrees and Z = 4). The grown BMCB crystal phase purity and crystallinity were further investigated using powder X-ray diffraction (PXRD) analysis. Using Fourier transform infrared (FTIR) spectroscopy, the functional groups and their vibrational states were evaluated. From the results obtained from UV-vis-NIR spectral analysis, it is clear that the title compound is transparent in the visible range with the lower cut-off wavelength of 254 nm. The TG-DTA measurement has been used to evaluate thermal stability. Microhardness measurements were carried out to evaluate the mechanical stability of the grown crystal. The third-order nonlinear optical (NLO) characteristics were studied using Z-scan technique. The grown crystal exhibits outstanding third-order NLO response and wide laser damage threshold (LDT), which are crucial characteristics for developing practical NLO devices. The findings consequently open a novel path for the logical design of enormous, thermally stable and NLO-active metal-organic complexes for NLO applications.

The growing demand for high-performance nonlinear optical (NLO) materials has driven the development of novel organic systems with enhanced third-order NLO responses. Herein, we report the design and synthesis of a new series of ortho-halogen-substituted arylhydrazono dipyrrolyldiketones 1-4, featuring a cross-conjugated π-system tailored to optimize the π-electron delocalization, molecular planarity, and intramolecular charge transfer. Pyrrole substitution on the β-diketone core was employed to redshift the electronic transitions and boost the NLO activity. Combined experimental and theoretical analyses revealed that both halogen and pyrrole modifications significantly altered the electronic polarization and third-order NLO responses. Open-aperture Z-scan measurements, performed using a 532 nm nanosecond pulsed Nd: YAG laser, revealed clear reverse saturable absorption (RSA) behavior in all four compounds. Among the series, the iodo-substituted compound 4 exhibited the highest nonlinear absorption coefficient (β = 4.51 × 10-11 m/W) and the lowest optical limiting (OL) threshold (4.85 × 1012 W/m2), confirming its superior RSA and OL performance. To the best of our knowledge, this is the first study showing that halogen engineering and pyrrole incorporation synergistically enhance RSA and OL performance in hydrazono β-diketones, offering structure-property insights and design guidelines for advanced photonic materials.

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-VisibleNIR 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.

A novel Hexa-aqua magnesium creatinium sulphate (HMCS) material was synthesized and grown using slow evaporation method and the crystal is monoclinic with centrosymmetric space group P21/n. Optimized molecular geometry inferred that the overall structure of HMCS comprises a hydrogen bonded network. The optical activity of the grown crystal has been examined by using UV-visible spectral analysis. The most abundant O & ctdot;H interaction (49.5 %) in HMCS influences the stabilization of the packing in the crystal structure. The HOMO LUMO plot was used to determine the molecule's chemical potential, electro-negativity, and chemical hardness. The emission behaviour of HMCS single crystal has been examined by using fluorescence spectral analysis. Thermal stability of the synthesized single crystal was analysed by using TG/DTA analysis. Thirdorder nonlinear optical (NLO) behaviour of HMCS compound was illuminated by the Z-scan method.

This work brings out the viability of the chalcone derivative (E)-1,3-diphenyl-2-propen-1-one (DPP) for industrial applications in nonlinear optical technology and device fabrication, through investigations on its crystal structure and nonlinear optical properties. The unit cell features of the DPP single crystals grown by slow evaporation solution growth method have been determined and hkl values indexed. The optical transparency of DPP in the near infrared and visible range is found to be admirable and an optical bandgap of 3.42 eV is revealed in the UV-Vis-NIR analysis. The work hardening coefficient (n) of DPP, determined as 2 from Vickers microhardness measurement, shows the moderate mechanical strength of the crystal. The Laser Damage Threshold value of 3.9 GW/cm2 sheds light on the high tolerance of DPP to optical damage and suggests its suitability in device fabrication. The potential of DPP crystal in nonlinear optical applications is suggested from its superior value of 1.16x10- 7 esu for third order susceptibility and appealing values of other nonlinear optical parameters.

The optimized structural parameters of the benzenedimethanol (BDM) were computationally obtained at the DFT/B3LYP level. Using NBO analysis, the molecule’s stability, intra- and intermolecular hydrogen bonding, and the hyperconjugative interaction of BDM and its water complexes were also examined. Molecular electrostatic potential analysis has identified the chemical reactivity locations. The intermolecular interactions in the BDM were confirmed by Hirshfeld surface analysis. The molecule’s chemical stability is indicated by the calculated HOMO and LUMO energies. The stable conformation of BDM has been identified by potential energy surface scan analysis. The orange-red color emission was observed by fluorescence study. Vibrational frequencies were computed and compared with FT-IR and FT-Raman spectrum data from experiments. The compound’s UV–visible spectrum was captured and examined. The first order hyperpolarisability (β) and related properties (α0, ∆α, γ) of BDM and its water complexes were calculated. The Z-scan approach was utilized to determine the third-order NLO parameter of the BDM molecule.

A novel third-order organic nonlinear optical (NLO) material with promising excellent properties is crucial for NLO applications. For the first time, high NLO active 2-amino-4-methylpyridinium 5-sulfosalicylic acid (2A4MP5SSA) has been rationally designed and single crystals have been grown by the slow evaporation solution growth technique (SEST). X-ray diffraction analysis revealed that 2A4MP5SSA 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 crystals. The morphology of the as-grown 2A4MP5SSA crystal was equivalent to the theoretically produced morphology. Fourier transform infrared spectroscopy (FTIR) was used to investigate the molecular vibrations of 2A4MP5SSA. The optical characteristics of 2A4MP5SSA recorded using optical transmittance spectrum reveals that the 2A4MP5SSA 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 356 nm which is more favourable for developing modern photonic and optoelectronic device applications. 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 2A4MP5SSA was tested using Thermo gravimetric Differential Thermal Analysis (TG–DTA) and Vickers hardness test. The third-order nonlinear optical properties of 2A4MP5SSA single crystals were analyzed, which involves studying the absorption coefficient and refractive index behaviour using a continuous wave laser. 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-4-methylpyridine (2A4MP) derivative single crystals available in the literature. However 2A4MP5SSA crystal has not been reported earlier. The findings consequently open a novel path for the logical design of enormous, thermally stable and NLO-active organic complexes for true NLO applications.

Tetra-aqua-copper (II) hydrogen maleate was effectively developed from an aqueous solution at room temperature using slow evaporation method. The synthesized crystal is a monoclinic system with centro-symmetric space group I2/m. The numerous functional groups in the grown crystal could be identified using Fourier Transform Infrared Spectroscopy. Hirshfield surfaces analyses were performed to quantify and visualize the closed intermolecular atomic contacts which are valuable for analyzing and viewing intermolecular interactions. UV–visible studies were used to determine the transparency of grown crystal and extinction coefficient (K) and refractive index was estimated using the transmittance data, which has applications in optoelectronic devices. Point emission apex is visible in the fluorescence spectrum, indicating red emission. TG–DTA was used to evaluate the thermal behavior of the grown crystal. Vicker's stiffness constant (C11), yield strength (σy), fracture toughness (kc), hardness number (Hv), and brittle index (Bi) were determined from the microhardness readings. The third-order nonlinear optical characteristics were explored using the Z-scan technique at 532 nm with Nd: YAG (CW) laser. NBO analysis was used to examine molecular stability and bond strength. MEP, ELF, and LOL maps were designed to represent the topological properties of grown crystal.

Semi-organic nonlinear optical (NLO) melaminium sulfamate (MASA) single crystals were synthesized by slow evaporation method and analyzed by using X-ray diffraction, UV-vis, FT-IR and FT-Raman experiments. Single crystal X-ray diffraction (SXRD) analysis confirms that MASA crystal belongs to triclinic system with centrosymmetric space group P-1. The quantum chemical calculation were carried out using density functional theory (DFT) with B3LYP/6-31+G(d) basis set. The intermolecular interactions were deeply analyzed by NBO analysis. The molecule with intermolecular N-H center dot center dot center dot N and N-H center dot center dot center dot O hydrogen bonds show notable vibrational effect. The optical property of MASA was evaluated by UV-vis optical transmittance spectrum. Thermal stability of the grown crystal was performed by using TG-DTA analysis. The frontier molecular orbital analysis illustrates the charge transferred from sulfamate anion to melaminium cation. Hirshfeld and 2D fingerprint plot reveals the intermolecular N-H center dot center dot center dot O and N-H center dot center dot center dot N contacts of MASA molecule. The existence of various functional groups and vibrational modes are affirmed by Fourier transform infrared (FT-IR) and FT-Raman spectral analysis. Additionally, the molecular electrostatic potential (MESP) and topological analysis such as electron localization function (ELF), reduced density gradient(RDG), localized orbital locator(LOL) and atoms in molecule(AIM) have been used to predict the intermolecular interaction, especially the hydrogen bonds. The hydrogen atom from sulphamic acid was transferred to the melamine molecule giving the singly protonated melaminium cation. The outcome of SXRD, UV-visible, TG/DTA, HOMO-LUMO, NLO and Z-Scan values were compared with earlier reported compounds and amongst the analyzed compound MASA shows good NLO activity. The NLO activity of MASA was analyzed theoretically and experimentally by DFT and Z-scan method.

The synthesis, crystal structure, and comprehensive characterization of a novel benzimidazolium gallate (BIG) charge transfer complex are reported in this study. The BIG crystal was obtained through the reaction of gallic acid and benzimidazole in methanol, leading to the formation of high-quality single crystals. Elemental analysis confirmed the purity and stoichiometry of the synthesized crystal. The crystal structure was elucidated using single-crystal X-ray diffraction, revealing a monoclinic crystal system with a centrosymmetric space group (P21/n) and specific unit cell parameters. Hydrogen bonding interactions were identified between the benzimidazolium cation and gallate anion, involving N+⋯H⋯O and N⋯H⋯O, C–H⋯O, and O⋯H⋯O interactions. The solubility study indicated the positive solubility of BIG in methanol, influencing the choice of solvent for crystal growth. Powder X-ray diffraction confirmed the crystallinity and purity of the synthesized material. UV–visible absorption spectroscopy revealed characteristic peaks corresponding to π-π* and charge transfer transitions. Photoluminescence studies exhibited violet emission peaks attributed to proton transfer interactions within the crystal. FT-IR and FT-Raman spectroscopy provided insights into vibrational modes, including OH group deformations and COO-group vibrations. Additionally, NMR spectra confirmed the molecular composition of BIG. Thermal analysis demonstrated the stability and melting point of the crystal, further affirming its charge-transfer nature. Nonlinear optical studies indicated low second harmonic generation efficiency compared to standard reference materials, but it shows reasonable THG efficiency as attested by Z-scan studies. DFT calculations, Hirshfeld surface analysis, and MEP mapping provided a deeper understanding of the molecular structure, charge distribution, and reactivity of BIG. Overall, the multifaceted characterization of the BIG charge transfer complex underscores its potential for diverse applications in the optical and material sciences.

Bulk size of urea barbituric acid single crystal which has not been reported earlier was successfully grown by slow evaporation solution growth method. Single-crystal XRD brought out the lattice constant and the crystal system is observed to be monoclinic with space group P. Functional group of UBA were determined by FT-IR. UBA crystal is entirely visible from 270 to 900 nm with linear optical energy gap value to be 4.50 eV. The observed HOMO–LUMO energy gap was 5.21 eV. Thermally, UBA crystal is found to be stable up to 184˚°C. The C _p value of UBA increases from 1.21 to 1.58 J g ^−1 K ^−1 with the temperature difference from 30 to 100˚°C. UBA shows good photoconductive nature and it found to be positive and Laser Damage Threshold (LDT) value of UBA crystal is 0.97 GW cm ^−2 . Hardness testing confirms that UBA crystal belongs to soft nature category. Dielectric properties of UBA crystal are studied as a function of frequency and temperature. Third order NLO properties of the UBA crystal were studied under CW and pulsed lasers (ns) regimes using Z-scan technique. Good Optical limiting (OL) response (2.2860 х 10 ^12 W/m ^2 ) confirms the efficiency of UBA crystal to be used as optical limiters for protection towards short pulse lasers.

Organic nonlinear optical (NLO) 2-amino-4,6-dimethoxypyrimidine-4-aminobenzoic acid (2AD4AB) single crystal was grown by slow evaporation method and characterized via single crystal X-ray diffraction (SXRD), FTIR, FT-Raman and UV–visible spectroscopy. The synthesized crystal is monoclinic with centrosymmetric space group P21/c. Using density functional theory (DFT), the quantum chemical computations were performed with a B3LYP/6-31G (d, p) basis set. Natural bond orbital analysis (NBO) was executed to analyze the hydrogen bonding interaction, stability and charge delocalization of 2AD4AB. The charge distribution of the 2AD4AB molecule can be graphically depicted by frontier molecular orbital analysis (FMO) and molecular electrostatic potential (MEP). The energy gap of 2AD4AB was estimated to be 4.96 eV. MEP analysis shows that the electrophilic attack was extended over oxygen atoms of the carboxylic group. Atoms in molecule (AIM) and reduced density gradient (RDG) analysis were carried out to investigate the O–H…N and N–H…O interactions within the 2AD4AB molecule. The presence of different functional groups and vibrational modes were validated by FT-IR and FT-Raman spectral analysis. The optical property and band gap energy of 2AD4AB were determined using the UV–Vis optical transmittance spectrum. Thermal stability of the 2AD4AB crystal was estimated to be up to 155 °C using TG–DTA analysis. The intermolecular O–H···N, N–H···O, and C–H···N interactions of the 2AD4AB molecule were revealed by Hirshfeld and 2D fingerprint plots. The potential energy scan (PES) was performed to identify the most stable conformer. To demonstrate charge transfer in the molecule, hole electron analysis was implemented. Light harvesting efficiency (LHE) of the grown crystal was 78.88

Perovskite materials are widely studied for their super-conducting, magnetic, catalytic, and electro-optic properties. Among them, barium stannate (BaSnO3) finds applications in dielectric and optically active devices, thermally stable capacitors, and humidity and gas sensors. This research compared the electrochemical, third-order nonlinear, dye- deactivation, and bacterial growth inhibition capabilities of BaSnO3 produced by chemical (CBS) and greener (GBS) methods. The decreased crystallite size was realized for the green synthesized BaSnO3. Energy band gaps were 3.23 and 3.04 eV for CBS and GBS, respectively. The GBS sample exhibited increased specific capacitance value. Photocatalytic degradation efficiencies were 78.4% and 89.7%, respectively for BaSnO3 synthesized by normal and greener approach against methyl violet after 90 min of UV light irradiation. Enhanced nonlinear optical parameters were obtained for the GBS sample. Excellent antibacterial efficacy against Proteus vulgaris bacteria was realized for GBS thanks to the domination of phytochemicals ofM. olifera leaf extract.

Optically transparent novel metal-organic nonlinear optical single crystals of bismorpholinium mercury-(II) tribromo chloride (BMMC) were grown adopting a slow evaporation technique (SEST). The formation of a new crystalline structure and the morphology of the title material were revealed through single-crystal X-ray diffraction (SXRD). The space group of the title compound is found to be P2(1)/c in the monoclinic crystal system. The unit cell has four molecules adduced into it (the unit cell parameters of a, b, and c are 6.8056(6), 14.0027(10), and 17.2152(14), respectively). The grown crystal's crystalline phase and crystalline quality were analyzed through a powder X-ray diffraction (PXRD) study. The formation of new molecular structures and multifarious functional groups was unveiled through nuclear magnetic resonance (NMR) and Fourier transform infrared spectrum (FTIR) analyses, respectively. The title compound is found to have a lower cutoff wavelength of 328 nm with 75% in the visible region. The crucial thermal parameters such as thermal stability, decomposition, and melting characteristics of the BMMC crystal have been determined using thermogravimetric analysis (TG) and differential thermal analysis (DTA) under a nitrogen atmosphere. The laser damage threshold of the grown crystal was found to be 2.242 GW/cm(2) with the irradiation of nanosecond, 1064 nm Nd:YAG laser. Third-order nonlinearity of the BMMC crystal was evaluated by Z-scan measurements. The optical limiting (OL) property of the crystal grown has an amplitude of 532 mW and a threshold of 28 mW, respectively.

Single crystals of bis(1-methyl-1,3,5,7-tetraazatricyclo[3.3.1.1(3,7)]decan-1-ium)2,5-dicarboxybenzene-1,4-dicarboxylate (I) were grown from an aqueous solution containing benzene-1,2,4,5-tetracarboxylic acid (BTCA) and hexamethylenetetramine (HMT) (1:4) under mild hydrothermal conditions. It was characterized by IR, H-1, C-13 NMR, mass, DRS, PL, TG-DTA, powder and single crystal XRD. The characteristic peaks in HMT cation CN stretching mode appear at 1018 cm(-1). C-13 NMR shows the carboxylic acid carbon chemical shift is observed at 167.64 ppm. The compound is thermally stable up to similar to 176 degrees C. Single crystal X-ray crystallography shows it crystallizes in the triclinic system with centric space group P & imacr;. Powder X-ray diffraction scrutinizes, experimental and simulated from single-crystal diffractogram data have been matched. The existence of intramolecular (O-H center dot center dot center dot O) and intermolecular (C-H center dot center dot center dot O, C-H center dot center dot center dot N) interactions helps to achieve crystal cohesion. The third-order nonlinear optical susceptibility (chi((3))) for the compound is found to be 7.67 x 10(-7) esu. Hirshfeld surface analysis exposes the molecular interactions and their relative contributions.

Hexa-aqua magnesium hydrogen maleate single crystal was generated by slow evaporation method. By using single-crystal X-ray diffraction, the crystal structure of hexa-aqua magnesium hydrogen maleate has been identified. It is a member of the monoclinic system with space group P21/c and the lattice parameter as A = 10.207(5) Å, B = 11.829(5) Å, C = 6.745(3) Å, and volume V = 789.499 Å3. FTIR spectroscopy was used to analyze the crystal’s functional groups. Thermogravimetric and differential thermal analyses have been used to examine the thermal stability and melting point of the hexa-aqua magnesium hydrogen maleate single crystal. UV–vis transmittance spectrum was identified in the range of 200–1100 nm. The band gap of an HMHM single crystal (Eg) has been calculated using extrapolation of the linear component with 4.9 eV. Vickers microhardness experiments were used to examine the crystal’s mechanical stability. The grown material belongs to soft category with ‘n’ value of 2.7. The hyperconjugative interaction was explained using the natural bond orbital (NBO) approach. The HOMO–LUMO plot was used to determine the molecule’s chemical potential, electronegativity, and chemical hardness.