NLO Materials Research Articles

Rational Design of Novel Polar Nonlinear Optical Materials in Alkali Metal Rare Earth Iodates.

Four new potassium rare earth iodates, namely, acentric K2Lu(IO3)5 and KM(IO3)4(HIO3)0.33 (M = Ce/Pr) and centric KLa(IO3)4, were successfully grown by mild hydrothermal reactions. Three of them exhibit polar structures; K2Lu(IO3)5, KCe(IO3)4(HIO3)0.33, and KPr(IO3)4(HIO3)0.33 show second-harmonic generation (SHG) responses of 3.0, 1.0, and 0.8 × KDP, respectively. These three iodates are phase-matchable for second-harmonic generation. The influence of changes in the radius and coordination mode of rare earth ions on the crystal structure and SHG response has been discussed in detail. Our findings suggest that in the alkali metal rare earth iodate, modulating the arrangement of iodate groups by changing the coordination geometry of rare earth ions is an effective strategy for designing polar NLO materials.

Novel ionic liquid systems based on three-nitro phenoxide: Spectroscopic and electronic characterization using theoretical and experimental study

After extensive computations, novel trinitro compounds, triethyl ammonium 2,4,6-trinitro phenoxide (TEA-TNP) and tetramethyl guanidinium 2,4,6-trinitro phenoxide (TMG-TNP), are designed, synthesized, and identified. The Geometrical parameters, electronic properties, and spectroscopic analysis have been investigated by comparison of theoretical and experimental methods. Spectrum features that include IR and Raman have been calculated, and 1H and 13C NMR spectra are compared to experimental data. Electronic analysis has been investigated through NLO, FMO, UV-Vis, NBO, and MEP calculations. B3LYP/6-311++G(d,p) is highly successful and dependable for predicting ionic liquid stability, electrical characteristics, and spectroscopy. Both TEA-TNP and TMG-TNP are introduced as suitable candidates for NLO material. TMG-TNP with greater nucleophilicity (N) is a noncorrosive lubricant additive that reduces friction and wear for tribological performance.

A DFT study of the second-order nonlinear optical properties of [22]smaragdyrin-BF2-NiII porphyrin fused hybrids

Nonlinear optical response of four [22]smaragdyrin-BF2 (S)-NiII porphyrin (P) fused hybrids were explored by using DFT at CAM-B3LYP/6–31 + G(d)/SDD level of theory. We choose two types of hybrids, SP and PSP fused hybrids, for our study. Calculations indicate that these fused hybrids might be promising candidates for NLO materials based on considerable static and dynamic hyper-Rayleigh scattering (HRS) hyperpolarizability. The PSP fused hybrids possess larger first hyperpolarizabilities values compared to SP hybrids. Further analysis of hyperpolarizability density reveals the nature of the large first hyperpolarizability of the PSP fused hybrids. For all compounds, HRS hyperpolarizability at λ = 1907 nm is higher than the static value. After the interpretation of dipolar and octupolar character of βHRS, these hybrids show the high dipolar character.

Unveiling the Twisted Aromatic Donor Effect on the Nonlinear Response of D-π-A Type Malononitrile-Derived Chromophores.

This study presents the design, synthesis, and comprehensive characterization of a novel series of D-π-A type malononitrile-derived chromophores, BTC-1-BTC-4. Combining various spectroscopic techniques, nonlinear Z-scan measurements, and quantum chemical calculations, we revealed the intricate relationship between nonlinear optical properties and the interplay of molecular structure, intramolecular charge transfer (ICT), and dipole moments (μ). Our experimental and computational findings corroborate that the polarization degree in the ground state, the charge separation in the excited state and twisted intramolecular charge transfer (TICT) collectively dictate the nonlinear optical properties of the compounds. Notably, BTC-1 exhibits an exceptional nonlinear absorption coefficient β value (2×10-8 m W-1), attributed to its optimized charge transfer efficiency and pronounced degree of charge separation. Our findings provide actionable insights for the rational design of high-performance organic Nonlinear optics (NLO) materials with potential applications in advanced photonic devices.

Magnesium nitrate-tricine nanoparticles: Temperature impact to enhancing third order optical nonlinearity

Nano-hybrid promoted as materials with improved optical properties. The aim of this study was to analyze differences in optical properties at micro-scale. This research focuses on the impact of reaction temperature during the creation of magnesium nitrate-tricine nanoparticles through chemical vapor deposition. The study investigates how temperatures of 200°C and 300°C affect the particle size, crystallinity, and morphology of the nanoparticles. Optimizing these properties is essential for achieving the desired third-order NLO effect. By understanding the influence of temperature on nanoparticle characteristics, researchers can develop more effective NLO materials for future photonic devices. This study explores the chemical and structural differences between MNT 300 and MNT 400 materials using various techniques. Spectroscopic analysis reveals similarities in both materials with a shared peak at 1400 cm−1. However, MNT 400 exhibits additional peaks suggesting the presence of aromatic rings, nitro compounds, or variations in N–H bonds. Both MNT 300 and MNT 400 exhibit micro porous behaviour with a narrow pore size distribution around 14 nm to 15 nm, indicating tightly packed structures. Transmission Electron Microscopy analysis shows a wide particle size range (2 nm to 200 nm) in both materials, suggesting the presence of atomic clusters, individual molecules, and potentially agglomerated structures. FT-Raman spectroscopy reveals higher intensity peaks in MNT 400, which could be due to a higher concentration of specific bonds, a more ordered structure, or enhanced Raman scattering. This suggests greater crystallinity or molecular uniformity in MNT 400 compared to MNT 300.

Theoretical study on the enhanced nonlinear optical responses of sulflowers and selenosulflowers

To develop highly efficient NLO materials for optoelectronic applications, theoretically, superhalogen-doped sulflower and selenosulflower were studied. The DFT/B3LYP-D3/6–311++G(2d,2p) basis set is used to complete the inquiry. The NLO properties of these complexes were assessed using, vertical ionization energy, and Electron Density Difference Map (EDDM) methods. The EDDM results reveal the electron transfer from sulflower to superhalogens leads to a donor–acceptor mechanism, which enhances hyperpolarizability. Superhalogen-doped sulflowers exhibit more prominent NLO properties than the undoped ligands, including static and dynamic NLO characteristics. This enhancement is due to the distortion of centrosymmetry and charge transfer between the sulflower and the doped superhalogen.

A comprehensive investigation on one-pot synthesis of imidazole derivatives: quantum computational analysis, molecular docking, molecular dynamics simulations and antiviral activity against SARS-CoV-2

New derivatives of 4-(2-(2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4,5-diphenyl-1H-imidazol-1-yl)ethyl)morpholine (DDIM) have been successfully synthesised and characterised using spectral methods such as FT-IR, 1H NMR, and 13C NMR. Density functional theory (DFT) with the B3LYP/6-311G (d, p) level of theory was used to determine optimised bond parameters and single crystal XRD investigations confirmed the structure of DDIM. The results of single crystal XRD measurements aligned well with the optimised geometrical parameters from DFT calculations. Frontier molecular orbital computations provided insights into the molecule's stability, chemical reactivity and charge transfer. Atomic charges were determined using mulliken population analysis. The molecular electrostatic potential (MEP) mapped to electron density surfaces identified potential reactive sites. This molecule shows promise as a potential NLO material due to its high μβ0 value. Binding affinities were determined via molecular docking against the COVID-19 major protease (Mpro: 6WCF/6Y84/6LU7). A 100 ns molecular dynamics simulation under in silico physiological conditions confirmed the stability of the complex structure formed with the COVID-19 protein, revealing a stable conformation and binding pattern in an imidazole derivative environment. Additionally, in-silico analysis predicted favourable to moderate anti-viral activity and anticipated the compound's absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiles.

Optical, Mechanical and Dielectric Characterization of 5-(3,4,5-Trimethoxybenzyl) Pyrimidine-2,4-Diamine (Trimethoprim- An Antibiotic Drug) Single Crystal

Objectives: To evaluate the optical properties of the trimethoprim (TMP) single crystal. Methods: 5-(3, 4, 5- trimethoxybenzyl) pyrimidine-2-4-diamine known as trimethoprim (TMP), a single crystal is a well-known antibiotic drug, was grown by the slow evaporation method. Findings: The TMP unit cell parameters were confirmed by single crystal X-ray diffraction. Functional groups of TMP crystal was confirmed by Fourier transform infrared spectral analysis. The optical spectrum shows the wide transparency window of TMP which is the prerequisite for NLO material. The band gap is calculated as 4.10 eV from Tauc’s plot. The various optical constants like extinction coefficient, refractive index and reflectance were calculated from the transmittance spectrum data. The optical and electrical parameters like optical conductivity, electrical conductivity and susceptibility of the single crystal of TMP were determined from the UV spectrum. The fluorescence spectrum shows the presence of a sharp intense peak at 690 nm indicates red emission and a weak peak observed at 480 nm indicates blue emission. The Vickers hardness study shows the grown crystal belongs to the soft type single crystal with Meyer’s index (n) of 2. The yield strength of the crystal was calculated. Dielectric constant and dielectric loss are measured as a function of frequency. The laser damage threshold of the TMP crystal was measured using an Nd: YAG laser with a wavelength of 1064 nm. Novelty: The various studies show that the TMP crystal possesses excellent optical properties and can be used for opto-electronics device fabrication. Keywords: Unit cell, Transmittance, Emission, Hardness, Dielectric constant and loss

Exploring the influence of fused heterocyclic donor moieties on optical nonlinearity of styrylthiophene based chromophores: A DFT study

A new series of styrylthiophene based NLO compounds was designed with D-π-A configuration for NLO materials. The DFT calculations of designed derivatives (CTMFD1–CTMFD6) were performed at M06/6-311G (d,p) functional. A reduction in band gap with bathochromic shift (λmax = 644.107–712.430 nm) was seen in all designed derivatives as compared to reference chromophore (ΔE = 2.458 and λmax = 586.907 nm) except for CTMFD1. In FMO analysis, energy band gaps of designed derivatives were found to be smaller (1.901–2.319, eV) except CTMFD1 (2.824 eV) comparative to CTMFR (2.458 eV). Among all other molecules, CTMFD1 and CTMFD2 compounds showed the higher βtot of 5.370 × 10–27 and 4.837 × 10–27esu, while CTMFD4 compound showed the lowest value at 1.629 × 10–27esu. In the case of second hyperpolarizability (γtot), comparing with other derivatives, the larger value of γtot has also been found in the CTMFD2 compound which is 4.514 × 10–33esu, suggesting potential prospects for the advancement of large NLO scaffolds.

Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies

Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies

Nonlinear optical properties of KnCl (n = 2–7) superalkali clusters

The lowest energy structures along with the low lying isomer, stabilities, electronic properties, optical properties and nonlinear optical responses of KnCl (n = 2–7) clusters were studied within the density functional theory. The second order energy difference, dissociation energy and GH-L (HOMO–LUMO gap) point out that KnCl (n = 3, 5, 7) clusters are more stable. The calculated adiabatic ionization energies (AIE) for the KnCl (n = 2–6) clusters are in agreement with the measured ionization energies. The optical properties, namely optical electronegativity and refractive index, depends on the GH-L energy values. The K atom capped planar rhombus geometry of the K4Cl causes the noticeable vibrational frequency shift compared to the rest of IR spectra of the clusters. The first static hyperpolarizability (β o) values are in the range of 2.33 × 103 –2.87 × 104 au and the second static hyperpolarizability varies between 5.74 × 106 au and 38.9 × 106 au for the cluster. The nonlinear optical response is due to the superalkali nature of KnCl (n = 2–7) clusters. From computed β vec values, the hyperpolarizability has projection on the dipole moment vector for the superalkalis except the K2Cl and K5Cl. The absorption spectra point out that KnCl (n = 6–7) clusters can be suitable as a NLO material since they have transparency in the deep UV region (λ< 300 nm).

A Chlorinated Indolium‐Based Nonlinear Optical Crystal Achieving Effective Terahertz‐Wave Generation and Highly Sensitive Detection

AbstractNonlinear optical (NLO) crystals have shown great potential in generating and detecting coherent terahertz waves, which have a wide range of applications. However, designing the microscopic structure of NLO crystals to obtain excellent macroscopic properties has been a challenge. In this work, by the introduction of chloro substitution into the cation part of indolium‐based salt structure, a new acentric OH5CI‐BS crystal, namely, [(C19H19NOCl)+∙(C6H5SO3)−, P1] is synthesized and grown using a feasible evaporation method. The cut‐off edge of the grown OH5CI‐BS crystal reaches 524 nm, corresponding to a bandgap of 2.37 eV. The largest single crystals of OH5CI‐BS with the size of ≈ 9 × 8 × 0.3 mm3 are grown. Remarkably, by use of OH5CI‐BS crystals as both the THz‐wave emitter and detector, a widely tunable (from 2.23 to 33.54 THz) and monochromatic THz system is demonstrated for the first time, and the detection depth of the OH5CI‐BS based up‐conversion at room temperature is &gt;4 orders better than a commercial Golay Cell and even 2 orders better than a 4‐K‐Bolometer. This work indicates that OH5CI‐BS is a promising future NLO material for terahertz technology, and also provides a feasible design strategy for other organic optoelectronic functional materials.

Structural characterization, DNA interaction and pharmacological evaluation of Cu (II), Co (II), Ni (II), Fe (II) dihydrate complexes derived from pyridine-2,5-dicarboxylic acid and 2-methylimidazole as organic moieties

The study of Metal organic coordination polymers is one of the most emerging areas of research in coordination chemistry because of their wide technological and interesting applications in pharmacology, sensor studies, catalysis, hydrogen storage devices, magnetic and NLO materials, ion exchange adsorption, metallic conductivity and luminescence studies. In this research work, microcrystalline transition metal [Cu (II), Co (II), Ni (II) and Fe (II)] complexes of Pyridine-2,5-dicarboxylic acid and 2-Methylimidazole as organic moieties were synthesized and analyzed for DNA interaction, biological properties like anti-cancer, anti-oxidant and anti-microbial activities. Structural characterization were studied using Fourier Transform-Infra Red spectroscopy (FT-IR), X-ray Diffractions (XRD), Ultraviolet-Visible spectroscopy (UV–VIS), Field Emission Scanning Electron Microscopy (FE-SEM), Energy-Dispersive X-Ray analysis (EDX), Cyclic voltammetry (CV) and Thermo Gravimetric Analysis (TG-DTA). The copper complex demonstrates superior biological activity compared to alternative complexes, exhibiting antioxidant, antibacterial, and anticancer properties. From cytotoxicity results, it's evident that complexes (1–4) possess the capability to inhibit tumor cell growth while sparing normal cells, attributed to the metal atoms' strong affinity for cancer cells.

2,4-dichloro-6-(1,4,5-triphenyl-1H-imidazol-2-yl) phenol: synthesis, DFT analysis, Molecular docking, molecular dynamics, ADMET properties against COVID-19 main protease (Mpro: 6WCF/6Y84/6LU7)

ABSTRACT New derivatives of 2,4-dichloro-6-(1,4,5-triphenyl-1H-imidazol-2-yl) phenol (DPIP) have been successfully synthesised and characterised using spectral methods such as FT-IR, 1H NMR and 13C NMR. Density functional theory (DFT) approach at B3LYP/6-311 G (d, p) level of theory is used to determine optimised bond parameters and single crystal XRD investigation of related derivatives confirms the structure of DPIP bond parameters. The single crystal XRD measurements and the optimised geometrical parameters produced by the DFT calculation agree well. The FT-IR bands seen in the experiment were attributed to distinct normal modes of the molecule. Frontier molecular orbital computations described the molecule stability, chemical reactivity and charge transfer. Atomic charges determined via Mulliken population analysis on the different DPIP atoms. MEP, which is mapped to the electron density surfaces, has discovered potential reactive sites of the molecule. The reported molecule is used as a potential NLO material since it has a high μβ0 value. Binding affinities were discovered using molecular docking against the COVID-19 major protease (Mpro: 6WCF/6Y84/6LU7). The behaviour of the complex structure formed by the Covid-19 protein under in silico physiological conditions was then confirmed by a 100 ns molecular dynamic simulation which looked at the structure stability over time and revealed a stable conformation and binding pattern in an environment of imidazole derivatives. Furthermore, favourable to moderate anti-viral activity was revealed by an in-silico analysis that anticipated the compound absorption, distribution, metabolism, excretion and toxicity profiles (ADMET).

DFT investigation of M2F superalkali doped dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO response

Herein, based on density functional theory (DFT) simulations, the static and dynamic hyperpolarizabilities of the superalkalides based on Janus molecules have been explored. The designed superalkalides M2F(F)-DDFP-M2F(H) contain Janus based Dodecafluorophenylene (DDFP) molecule doped with superalkalis on both sides acting as both electron acceptors and donors. Thermodynamic stabilities are evident from the negative values of interaction energies, which are observed in the range of −2.96 eV to −3.63 eV. The maximum interaction energy (Eint) obtained is −3.63 eV for Li2F(F)-DDFP-Li2F(H) complex. The NBO (natural bond orbital) and FMO (frontier molecular orbital) analyses confirm the true superalkalide nature of the designed complexes. FMO analysis further reveals the reduction in energy gap E(H-L) from 10.43 eV (for bare DDFP) to 3.17 eV for the designed superalkalis. Furthermore, NLO response of the studied complexes reveals that the maximum values of polarizability (617 au) and hyperpolarizability are seen for Na2F(F)-DDFP-K2F(H) (4.25 × 104 au) complex, which confirms the remarkable NLO response of newly designed superalkalides. Moreover, frequency dependent analysis indicates that the maximum values of simple harmonic generation (SHG), electro-optical pockel effect (EOPE) and hyper Rayleigh scattering are 7.79 × 106, 2.75 × 106 and 4.45 × 106 au, respectively. The EOKE and EFISHG values are 6.79 × 107 and 7.68 × 1010 at 1339 nm suggesting significant increase in the NLO response of the reported complexes. These results manifest that our designed complexes might provide new paths towards the exceptionally high performance NLO materials. Moreover, we expect that the present work will provide guidance for designing and synthesis of superalkali based NLO materials in future.

Molecular electrostatic potential (MEP), thermodynamic properties and spectral analysis of methyl orange doped L–lysine sulfate (MLLS) semi organic crystals

AbstractSemi organic compounds enable several structural and bonding methods for the molecular engineering of novel materials. The optical analysis, methyl orange doped L‐lysine sulfate (MLLS) is an innovative NLO material enabling the rate of frequency up change for stronger systems with lasers in the UV range with clear absorption. With this experimental studies the theoretical studies of the L‐lysine sulfate and its molecules were studied using Gaussian09w software. X‐ray analysis, UV, FTIR, NMR, Mulliken Charges, HOMO‐LUMO, MEP and some related thermodynamic properties were studied. The chosen nucleophilic site is symbolized by the color red, the more popular electrophilic site has been highlighted during MEP mapping. Spectroscopical and thermodynamical properties related to functional behavior of molecules were also discussed with obtained results.

In silico rationalization of piperidin-4-one analogs as anaplastic lymphoma kinase inhibitors: Integration of density functional theory, topological descriptor, molecular docking and pharmacological feature profiling

Anaplastic lymphoma kinase (ALK) was involved in the development of various cancer types. Although several ALK inhibitors have been advanced to clinical trials, the emergence of drug resistance has limited the clinical application of them. Hence, developing new ALK inhibitors which can overcome resistance is essential. Here, we designed a novel ALK inhibitor Piperidin-4-One based on the structure of the second-generation ALK inhibitor ceritinib. The target compound 1-(cyclopropanecarbonyl)-2,6-bis(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-methylpiperidin-4-one (CDMP) was computed using density functional theory (DFT) method. The stability and charge delocalization of the molecule was also studied by natural bond orbital (NBO) analysis. The HOMO-LUMO energies describe the charge transfer takes place within the molecule. Molecular electrostatic potential has been analyzed. The reported molecule used as a potential NLO material since it has high µβ0 value. Additionally, statistical analyses were conducted to clarify the connections between ADMET properties of CDMP and molecular descriptors based on degree, neighborhood degree, degree entropy and neighborhood degree entropy. This thorough examination seeks to uncover the complex interactions between Density Functional Theory and molecular descriptors, offering valuable insights into the relationships among CDMP drug properties. The binding mode mechanism of the title compound was investigated through molecular docking studies, focusing on cancer-related proteins such as 4TT7, 5FTO and 3AOX. Furthermore, an assessment of Drug-likeness and ADMET properties revealed favorable pharmacokinetic profiles for the compound, with no indications of toxicity observed.

DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes.

In this study, we have investigated the structure, reactivity, bonding, and electronic transitions ofDPAandPDTC along with theirNi-Zncomplexes usingDFT/TD-DFT methods. The energy gap between the frontier orbitals was computed to understand the reactivity pattern of the ligands and metal complexes. From the energies of FMO's, the global reactivity descriptors such as electron affinity, ionization potential, hardness (η), softness (S), chemical potential (μ), electronegativity (χ), and electrophilicity index (ω) have been calculated. The complexes show a strong NLO properties due to easily polarization as indicated by the narrow HOMO-LUMO gap. The polarizability and hyperpolarizabilities of the complexes indicate that they are good candidates for NLO materials. Molecular electrostatic potential (MEP) maps identified electrophilic and nucleophilic sites on the surfaces of the complexes. TDDFT and NBO analyses provided insights into electronic transitions, bonding, and stabilizing interactions within the studied complexes. DPA and PDTC exhibited largerHOMO-LUMO gapsand more negative electrostatic potentials compared to their metal complexes suggesting the higher reactivity. Ligands (DPA and PDTC) had absorption spectra in the range of250nm to 285nm while their complexes spanned250nm to 870nm. These bands offer valuable information on electronic transitions, charge transfer and optical behavior. This work enhances our understanding of the electronic structure and optical properties of these complexes. Gaussian16 program was used for the optimization of all the compounds. B3LYP functional in combination with basis sets, such as LanL2DZ for Zn, Ni and Cu while 6-311G** for other atoms like C, H, O, N, and S was used. Natural bond orbital (NBO) analysis is carried out to find out how the filled orbital of one sub-system interacts with the empty orbital of another sub-system. The ORCA software is used for computing spectral features along with the zeroth order regular approximation method (ZORA) to observe its relativistic effects. TD-DFT study is carried out to calculate the excitation energy by using B3LYP functional.

Nonlinear optical properties of azo sulfonamide derivatives.

The present work deals with the linear and nonlinear optical properties such as the dipole moment, polarizability, total hyperpolarizability, electric field-induced second harmonic generation, and hyper-Rayleigh scattering first hyperpolarizability of four heterocyclic azo compounds containing the sulfonamide group considered promise in nonlinear optic. The obtained polarizability and hyperpolarizability were supported by the frontier molecular orbital analysis. The properties have been effectively estimated and thoroughly examined to shed light on the nonlinear optical activity based on the density functional theory. The observed results show a high total first hyperpolarizability up to 2503 a.u. and a low energy gap less than 1.41 eV. An inverse relationship has been obtained between the and . The calculated values confirm that charge occurs within the azo sulfonamides. The new study provides a promising avenue for the development of these azo sulfonamides as novel NLO materials. The molecular modeling and the theoretical studies were performed with Gaussian software packages. The B3LYP/6-311 + G** level was used for optimization. All the linear and nonlinear optical properties reported here are obtained using the DFT. The optimized structures and their frontier molecular orbitals were plotted using the GaussView 5.1 program.

Infrared nonlinear optical materials with multiple strongly ionic cations

Infrared nonlinear optical (IR-NLO) crystals with excellent properties are in extensive demand due to their important role in IR laser technology. Currently, it remains a great challenge to obtain IR-NLO materials with both high second harmonic generation (SHG) response and large laser-induced damage thresholds (LIDTs). Some structural design strategies such as ‘structural/functional regions’ have been adopted to develop new high-performance NLO materials. The covalent structural region producing SHG signals has been extensively investigated, whereas the hard cations (alkali, alkaline-earth, and rare-earth metal ions) which are responsible for improving LIDTs, have been relatively neglected. Utilizing the concept of structural/functional regions, we focus on the relation between structural regions and SHG properties in chalcogenides. Combining different kinds of hard cations can change the dimension of structures and affect the stacking of NLO-active groups. Introducing more hard cations and constructing more complex ion regions help to increase the laser damage threshold. Based on the mentioned structural strategies, guidance will be provided for developing high-performance multiple-cation materials for IR NLO applications.