Hyperpolarizability Values Research Articles

Molecular characteristics of 1-benzhydrylazetidin-3-ol by time-dependent density functional theory analysis

1-benzhydrylazetidin-3-ol (BA3) molecule was characterized by its experimental UV–Visible (200–400 nm) spectrum in a solution of chloroform and simulated spectrum using time-dependent density functional theory (TD-DFT). The computations were made using density functional theory employing B3LYP exchange–correlation functional in conjunction with the 6–311++G(d,p) basis set. Good agreement was observed between measured and computed quantities corresponding to structure parameters and UV–Visible spectrum. The chemical reactivity of the molecule was identified with the help of frontier molecular orbital (FMO) parameters. The non-linear optical (NLO) behavior of the molecule was studied by computing the values of hyperpolarizability (βt), polarizability (αt), and dipole moment (μt). NBO analysis has been used to examine the molecule's stability as a result of hyper-conjugative interactions and charge delocalization. According to NBO analysis, the title molecule has O-H• • • N and C-H• • •N bifurcated hydrogen bonds, which is compatible with the result of the molecular structure study. It is evident from the computed HOMO and LUMO energies that charge transfer takes place within the molecule. The NLO parameters also confirm these findings. Thermodynamic parameters were also computed for this molecule.

SYNTHESIS, SPECTRAL, QUANTUM CHEMICAL METHOD, In-silico MOLECULAR DOCKING, AND ADMET ANALYSIS OF (E)-ISOBUTYL 2-(2-(4-CHLOROPHENYL) HYDRAZONO)-3- OXOBUTANOATE DERIVATIVES

The synthesis of (E)-isobutyl2-(2-(4-chlorophenyl)hydrazono)-3-oxobutanoate derivatives has been achieved by condensation of 4-chloroaniline and isobutyl 3-oxobutanoate using benzene diazonium chloride. Physicochemical and spectroscopic methods such as IR, 1H-NMR, 13C-NMR, and melting point measurements were used for the examination of the synthesized compound. Density functional theory was used along with the basic set of B3LYP/6- 311 G (d, p) for optimizing the geometrical structure. The stability of the molecule as well as charge delocalization was examined using natural bond orbital analysis. The frontier molecular orbital energies give a description of the transfer of charge that occurs within the molecule. Analysis has been done on molecular electrostatic potential. Since the reported molecule has a high hyperpolarizability value, it is considered a potential nonlinear optical material. To conduct studies on drug similarity and oral activity, Lipinski's rule of five was used. The binding energy of the drug to several Covid receptors is examined using molecular docking experiments and it is determined that this compound is a superior antiviral agent.

Third-order nonlinear optical properties of the host–guest complexes formed between fullerenes and cycloparaphenylene ([n]CPP: n = 9, 10 and 11)

Among [9–11]CPPs, [10]CPP is the most ideal fullerene encapsulator. With the increase of the CPP ring size, the polarizability values and second hyperpolarizability values of [9–11]CPP⊂C60 increase gradually.

Investigation of first hyper-polarisability molecular switches between enol–keto equilibrium of phenyl benzodifurantrione: a DFT-based computational study

The contrast of the second-order nonlinear optical response between the enol (anti and syn) and keto tautomeric equilibrium of 7-Phenyl-7H-benzo[1,2-b;4,5-b’]difuran-2,3,6-trione (PBDT) with donor/acceptor substitution at the para position of phenyl group have been computed involving electron correlation, frequency dispersion, and solvent polarity effects. The Hyper Rayleigh Scattering (HRS) first-hyperpolarisability contrast between the enol and keto forms for PBDT and Nitro-substituted PBDT is 3.5 and 2.8, respectively. However, in NMe2-substituted PBDT, a large contrast (12 times) of HRS first hyper-polarisability between enol (anti and syn) and keto form is observed. Present study reveals that electron donor group (–NMe2) in PBDT plays a pivotal role for obtaining very high contrast in the first hyper-polarisability (β HRS and β vec) values between the enol and keto forms compare to the electron acceptor (–NO2) group substitution at the same position. The solvent effect also plays a significant role in further improving the first hyper-polarisability value and its switching behaviour between the enol and keto forms of NMe2-PBDT. NLO switching contrast between the enol and keto forms of donor/acceptor substituted PBDT is also explained using the electronic features including UV-Vis absorption spectra, HOMO–LUMO electron densities, optical energy gaps, charge transfer contribution etc.

Heterocyclic chalcone derivatives with D-π-A framing modulated electronic, linear and nonlinear optical properties as effective candidates for nonlinear optical applications

Polarizability and hyperpolarizability values from the theoretical studies provided evidence that the material can be employed as an efficient nonlinear optical (NLO) material. The z-scan analysis reveals a good value for third order susceptibilities (χ3) in order of 10−6 esu and the optical limiting behavior shows a low optical limiting threshold, indicating suitability for nonlinear optical applications. Quantum chemical calculations give additional information on molecular structures, frontier orbitals, and global reactivity indices, allowing for a deeper understanding of the chalcone's electronic structure and properties. NBO computation revealed that extended hyperconjugation and strong intermolecular interactions are important for their structural stability as well as their contribution to NLO responses. Large dipole moment values, small HOMO-LUMO gap and Molecular Electrostatic Potential (MEP) surface analysis are evidence of intermolecular charge transfer (ICT) occurring within the molecules. Based on our experimental and theoretical results, we can conclude that the compounds under consideration have potential in NLO applications such as optical limiting devices.

Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study.

A suitable substitution of carbazole with a π-spacer group like cyanoethynylethene offers exciting future opportunities in terms of smart nonlinear optical material. In the quest of better organic nonlinear optical material, we have designed a series of derivatives based on carbazole and cyanoethynylethene fragment combinations in a unique fashion by employing the density functional (DFT) methods. The calculated time-dependent density functional theory (TD-DFT) calculations infer that the gigantic first static hyperpolarizability (βtot) values are due to a lower energy gap and higher transition dipole moment for the crucial electronic transition. Furthermore, to see the in-depth execution for enhanced second-order nonlinear optics and the structure property relationship on nonlinear optics (NLO) behavior, we have performed frontier molecular orbitals (FMO), density of state (DOS), and transition density matrix (TDM). Furthermore, CAM-B3LYP functional-based calculated results infer that the designed molecule 10 show the first static hyperpolarizability is 923.93 × 10-30 esu which is 69 times larger than that of p-nitroaniline.

Structural, electronic, and nonlinear optical properties of small silver clusters doped graphyne and pyrazine‐modified graphyne: A computational and comparative study

AbstractThe electronic and second‐order nonlinear optical (NLO) properties of small Agnclusters (n = 1 to 3) doped graphyne (GY) and pyrazine‐modified graphyne (pyGY) have been investigated employing (time‐dependent) density functional theory calculations. A large triangular hole of GY provides an efficient site to accommodate the Agncluster, and an Ag atom prefers to be located in the center of the pyGY, interacting with the two pyridine N atoms. The silver clusters have strong interactions with GY/pyGY, and the intramolecular charge transfer is significant for determining NLO properties. The first hyperpolarizability (β0) values can be modulated by the introduction of silver clusters. The results show that the second‐order NLO response of Ag2/Ag3doped pyGY complex is stronger than that of corresponding Ag2/Ag3doped GY complex, while theβ0for single Ag doped GY is significantly higher than that of Ag@pyGY. Hence, the NLO responses of these complexes depend on the size of the clusters and the type of nanosheets. All complexes exhibit excellent transparency in the deep ultraviolet region, especially Ag3@GY/pyGY. These results suggest that these Agnclusters doped GY/pyGY are excellent candidates for potential applications in optical devices.

An expedient synthesis spectral characteristic computational studies and target prediction through insilco studies of 24α-ethylcholest-5, 22E-dien-3-yl-2- mercapto-benzoate and 11, 17 di-hydroxy preg-4-ene-3, 20-dione-21-yl-2-mercapto-benzoate

In the current work (24α-ethylcholest-5, 22E-dien-3-yl-2- mercapto-benzoate) (3) and (11, 17 di-hydroxy-preg-4-ene-3, 20-dione-21-yl-2-mercapto-benzoate) (4) were synthesized from Stigmasterol (1) and Hydrocortisone (2), respectively isolated as a major components from chloroform extract of stem part of the plant Allamandaviolacea. The synthesized compound (3) and (4) have been characterized with the aid of 1H, 13C, UV, FT-IR spectroscopy. Density functional theory (DFT) is used to reckonthe molecular geometry of synthesized compounds with B3LYP functional and 631 G (d,p) basis set in ground state.1H and 13C NMR chemical shifts were premeditated in ground state by means of Gauge-Including Atomic Orbital (GIAO) method and these values were correlated with experimental interpretations. Time dependent Density Functional Theory (TD-DFT) is employed in computing electronic properties such as HOMO and LUMO. AIM (Atom in molecule) analysis is used in evaluation of strength of H-bonding and its intra molecular interactions. Global reactivity descriptors were calculated to study the reactive sites within molecules. Dipole moment, polarizability and first hyperpolarizability values have been determined for interpretation of nonlinear optical (NLO) property of the synthesized compounds. Molecular electrostatic potential (MEP) has also been performed.The potential of both the compounds were evaluated against quorum sensing protein of Gram negative bacteria LsrB (1TM2), LsrK (5YA2), LasR (2UV0) and LuxS (5E68). Binding energy ranging from -8.40133 to -12.49721 kcal/mol and virtual score from -9.67971 to -13.81495 suggest that the compounds can play important role in controlling the unwanted growth of Gram negative bacteria by inhibiting their quorum sensing system.

Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications.

Herein, we examined the nonlinear optical properties of thia[7&8]circulenes (1-18). Circulenes are the building blocks of various nanomaterials such as graphene, nanotubes, and fullerenes. Many studies on circulenes have focused on the aromaticity of circulenes, but less attention has been paid on optoelectronics properties. Carbon atoms of the [7&8]circulenes are replaced with multiple sulfur atoms to designed thia[7&8]circulenes (1-18). These circulenes (1-18) are thermodynamically, kinetically, and chemically stable. Nonlinear optical (NLO) response is evaluated through static and frequency-dependent first and second hyperpolarizability values. The static first hyperpolarizability (βo) of these compounds ranges between 0.00 and 496 au. The frequency-dependent coefficients for all thia[7&8]circulenes show remarkable enhancement at 532 and 1064nm, respectively. The nonlinear refractive index is increased up to 1.13 × 10-14 au for circulene 9 at 532nm. These findings successfully demonstrated that nonlinear optical response of thia[7&8]circulenes can be increased by decorating multiple sulfur atoms. The unsymmetrical distribution of sulfur atoms is more effective in enhancing nonlinear optical response.

New lanthanum coordination complex with high second harmonic generation: Growth, crystal structure and physicochemical characterization

Coordination complexes represent one of the most investigated and used non-linear optic materials thanks to the metal center's ability to provide a wide range of non-linear optical structures. Thus, the present paper is interested in the growth of a novel organometallic nonlinear-optical crystal, Bis(4-aminobenzenesulfonate)triaquatrinitrato lanthanum (III) (4ABTATNL),[La(C6H6NSO3H)2(NO3)3(H2O)3] from an aqueous solution via slow evaporation method. Next, its structural, thermal and non-linear optical properties were assessed using X-ray diffraction (XRD), UV–Visible, Fourier transformed infrared spectroscopy (FTIR), energy dispersive X-ray spectroscopy (EDX), Thermo-gravimetric analysis (TGA), and Second Harmonic Generation (SHG). It was discovered from XRD, that the title compound adheres to the monoclinic crystallographic system with the centrosymmetric space group P21/c. Its UV wavelength corresponding to the absorption at 248 nm revealed a good optical transparency. Regarding the FT-IR spectrum, it identified the characteristic absorption bands. As for the stability of the organometallic crystal, it was also evaluated by means of the thermo-gravimetric analysis (TGA). With respect to the second-order nonlinear optical (NLO) property of 4ABTATNL complex, it was determined by Kurtz-Perry technique. The crystalline KDP was used as a comparative material for the SHG measurements. It was found that efficiency SHG exhibited about 1.28 times than crystal KDP. Besides, the values of initial hyperpolarizability and polarizability were calculated in order to assess the nonlinear optical behavior of the examined compounds.

Crystal structure, vibration spectra, antibacterial and non-linear optical properties of a picrate based on triphenylphosphinium dication

An organic crystal, 1,4-phenylenebis(methylene)-bis(triphenylphosphinium) picrate (abbreviated as [TPPBzTPP][PIC]2) was grown by a slow evaporation solution growth technique and characterized by elemental analysis, spectroscopy, thermal analysis, powder and single crystal XRD. The new picrate crystallize in triclinic space group P−1 and consists of [TPPBzTPP]2+ cation and two picrate anions. Experimental vibrational bands (IR and Raman) have been discussed and assigned. The HOMO-LUMO energy gap explains the charge transfer interaction in the molecule. TG-TDA technique reveals that the material was stable up to 280.7 °C. In addition, [TPPBzTPP][PIC]2 showed good antibacterial activities against Escherichia coli and Staphylococcus aureus. The results of DFT calculation indicated that the first hyperpolarizability value (βtot) of the crystal is 20.85 times that of KDP, which exhibited good nonlinear optical properties.

Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties.

Organic complexant hexamine (hexamethylenetetramine, HMTA) is doped with alkaline earth (AE) metals, and new complexes are designed systematically to explore their nonlinear optical (NLO) properties by carrying out DFT calculations. Optimization of afresh designed geometries has shown their sufficient thermodynamic stability. Moreover, the energy band gap of pure HMTA is 10.62eV which is reduced up to 2.63eV for our doped complexes. This shows that alkaline earth metals are effective in enhancing the electronic properties of a system. Time-dependent DFT calculations are achieved, and results show that higher absorption maxima (λmax) along with small transition energies (ΔE) have significantly increased the hyperpolarizability (β0) values (21,338-220,585 au). This higher hyperpolarizability is an elementary prerequisite for improved NLO response of a material. Transition density matrix (TDM) analysis, density of states (DOS) analysis, and electron density difference map (EDDM) studies are executed to get information about electronic distribution, crucial transitions, and electron transfer properties. As a result of these findings, it can be concluded that alkaline earth metal-doped HMTA might be a competitor for NLO materials with remarkable optical and electronic properties and better future applications in the field of optoelectronics.

Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior.

A new complex named HMNd has been basically designed by doping rare-earth neodymium metal inside the hexamine surface HM. Density functional theory (DFT) calculations were carried out using B3LYP functional with split basis set GENECP to examine their geometrical, electronic, and non-linear optical properties of newly designed complex HMNd. After getting stable geometry of HMNd, its optoelectronic properties were compared with pure HM surface to check the influence of doping. HMNd revealed the obvious reduction in band gap energies from 8.4eV (HM) to 1.79eV (HMNd) as confirmed through DOS analysis. The highest hyperpolarizability and linear isotropic polarizability values of 6.8 × 105 a.u and 262.81 a.u respectively are perceived in HMNd. Electronic and thermodynamic stability of the designed complex has been confirmed through their vertical ionization and interaction energies. As revealed through the UV-visible analysis, doping with neodymium metal (HMNd) shifts the absorption to IR region with λmax of 2699.63nm which leads towards the production of new materials. These upshots highlight the adequacy of designed complex providing gateway for designing new IR NLO materials in laser frequency conversion technology having usages in versatile fields.

Alkali metal (Na and Li) doped C18 nanocluster with boosted electronic and nonlinear optical properties

To expand the uses of material in nonlinear optics, strategies for producing extraordinary nonlinear optical materials with excess electron compounds are widely known in the literature. In this study, cyclo18 (C18) nanocluster was doped with alkali metals (Na and Li) in such a way that the metal atom was placed inside the C18 surface to explore their nonlinear optical (NLO) properties by density functional theory (DFT) calculations. Alkali metals doping has lowered the band gap energy (4.64–4.55) when compared to the pure surface (6.76 eV). The alkali metals possess loosely bound excess electrons which can be easily excited, hence lowering the doped systems excitation energies, resulting a remarkable increase in the hyperpolarizabilities. The highest value of hyperpolarizability (17,975.051 C3 m3 J-2) has been explored by C18-Na. Moreover, isotropic and anisotropic polarizabilities (αiso and αaniso) were also computed for the alkali doped systems and outstanding outcomes were observed (αiso ranges from 45.69 to 53.07 C3 m3 J-2) and (αaniso ranges 49.91–61.07 C3 m3 J-2), when comparison was made between the doped and undoped surfaces. NCI analysis show that there exist van der Waals interactions among surface and the dopant. Absorption analyses were performed, and the results showed that these doped complexes having excess electrons absorbs at higher wavelength ranging from 675 to 683 nm. Furthermore, FMOs, TDM and NBO analysis revealed the outstanding electronic and charge transfer properties of these doped systems. As a result of our findings, alkali metal doped C18 may be a contender for efficient nonlinear optical characteristics

Synthesis, spectral characterization, DFT and in silico ADME studies of the novel pyrido[1,2-a]benzimidazoles and pyrazolo[3,4-b]pyridines

The chemical behavior of 3-substituted-6,8-dimethylchromones 1-3 was studied towards two selected nucleophiles namely 1H-benzimidazol-2-ylacetonitrile (R1) and 5-amino-2,4-dihydro-3H-pyrazol-3-one (R2). A diversity of pyrido[1,2-a] benzimidazoles and pyrazolo[3,4-b]pyridines was efficiently synthesized through different transformation reactions; depending on the functional group present at C-3 position of the chromone moiety. The two nucleophiles reacted with acrylonitrile 1 through γ-pyrone ring opening at C-2 position followed by recyclization, while compounds 2 and 3 reacted with the two nucleophiles through addition onto the exocyclic double bonds followed by cycloaddition onto the nitrile functions. All theoretical computations were calculated by using Density Functional Theory (DFT) B3LYP method with the help of 6-311G(d,p) basis set. In theoretical studies, the global chemical activity descriptors (FMOs, electron affinity, ionization potential, hardness, softness, etc.) and MEP were calculated to predict the important information related with the stability and reactivity of the prepared molecules. Compound 7 which obtained through ring opening and recyclization of compound 1 by reagent R2 is the more stable product. Fukui functions (FFs) for the starting substrates 1-3 were determined by using the same level of theory. With the aid of local based descriptors in the form of condensed Fukui functions, the sites available for nucleophilic attack for compound 1 were C10 then at C8, and for compounds 2 and 3 were C14 then at C26. The electrons transfer occurs from the nucleophilic reagents (R1 and R2) to the starting substrates 1-3 as deduced from electrophilicity-based charge transfer study (ECT > 0). To explain the nonlinear optical (NLO) properties of the synthesized compounds, the dipole moment, polarizability, and first hyperpolarizability values (in the range 0.84 × 10−30 - 3.85 × 10−30 esu) have been calculated and compared with urea as a reference material. In addition, the 1H NMR chemical shifts of prepared compounds were simulated by GIAO manner and compared with experimental chemical shifts results. The “drug-likeness” and ADME appeared in good agreement with the Lipinski, Ghose and Veber rules, indicating the ability of the prepared compounds to be predictively orally active and bioavailable.

Synthesis, structure, Hirshfeld surface analysis, and computational studies of 2-amino-5-nitropyridine-2,4-dinitrophenol cocrystal

A supramolecular cocrystal of 2-ammino-5-nitropyridine (ANP) with 2,4-dinitrophenol (DNP) has been successfully grown by the slow evaporation solution growth technique. The crystal structure of 2-amino-5-nitropyridine-2,4-dinitrophenol (ANDP) was elucidated by the single-crystal X-ray diffraction analysis, and it belongs to a monoclinic system with centrosymmetric space group P21/n. The bulk phase purity and homogeneity of the material were confirmed by powder X-ray diffraction analysis. The functional groups present in the molecule are identified by FT-IR analysis, and the band gap energy was estimated using diffuse reflectance data by the application of the Kubelka–Munk algorithm. The thermal stability of the compound was investigated by carrying out TG–DTA analysis. Theoretical calculations were performed using the density functional theory method to derive the dipole moment and hyperpolarizability. The high value of first-order molecular hyperpolarizability (β) suggests that it is a potential microlevel NLO candidate.

NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes

The designing and synthesis of efficient NLO materials is the demand of the century because of their importance in the development of photo-electronic devices. Herein, we studied the geometric, electronic, and nonlinear properties of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane, Janus type complexes. These complexes have an unprecedented involvement of respective superalkalis as source of excess electrons, which resulted in the enhancement of nonlinear optical properties and electride characteristics. The interaction energies (−13.57 to −16.54 kcal mol−1) indicated the physisorption of superalkalis on C6H6F6. NBO charge analysis is used to predict the charge transfer during the complexation. The highest NLO response (1.68 ×106 au) is observed for Na2F@C6F6H6 complex. The enhancement in second hyperpolarizability (γo) values is seen at various frequencies. Further, to obtain NLO response from an experimental point of view, hyper Rayleigh scattering (βHRS) is also investigated. These complexes, in addition to being a new entry into excess electron compounds, will pave the way for the designing and synthesis of additional NLO materials. The remarkable static first hyperpolarizability (βo) and second hyperpolarizability (γo) responses make them ideal for future NLO materials.

Synthesis and Nonlinear Optical Behavior of Thermally Stable Chromophores Based on 9,9-Dimethyl-9H-fluoren-2-amine: Improving Intrinsic Hyperpolarizability through Modulation of "Push-Pull".

Improvement in the first hyperpolarizability (βHRS) as well as intrinsic hyperpolarizability (βint) of chromophores based on 9,9-dimethyl-9H-fluoren-2-amine through modulation of the conjugation pathway is described. A series of six novel chromophores with "linear" conjugation showed significant enhancement of βHRS as well as βint compared to the counterparts lacking a "linear" conjugation but having an identical combination of donor, acceptor, and the intervening π-conjugated linker. The hyperpolarizability (βHRS as well as βint) values of the new series measured using hyper-Rayleigh scattering exceeded the apparent limit set by the latter set of fluorene-based chromophores. The experimental results are analyzed and interpreted in the context of linear optical properties, single-crystal X-ray analysis, electrochemistry, etc. and corroborated by theoretical studies. We find that modulation of the "push-pull" of the conjugation pathway in these donor-acceptor chromophores compares favourably with the corresponding changes in the optical gaps, transition dipole moments, and dipole moment difference between the ground and excited states.

Computational study of novel pentacene derivatives: Prediction of structural, electronic, and optical properties

AbstractSeveral properties of a series of novel disubstituted pentacenes, in which the substituents are donor and acceptor groups, were investigated by using the ab initio methods. In particular, the role of different substitution positions for acceptor group was explored. Calculations predict that pentacene derivatives were highly soluble and oxidatively stable than the unsubstituted pentacene. Simulated absorption spectra show that 9‐nitropentacen‐2‐amine (PD2) exhibits three absorption bands in the ultraviolet and visible regions. In general, substituents have important impact on the first hyperpolarizability value, and a remarkable enhancement of static second hyperpolarizability is revealed in this study; however, further investigations are required to confirm this finding. Molecular dynamics simulations of the solid state suggest that a material based on 9‐nitropentacen‐2‐amine and 10‐nitropentacen‐2‐amine could exhibit low resistivity due to the potential amount of π–π stacking. The results emphasize the potential of using the herein studied pentacene‐based compounds, with particular reference to PD2, for future applications in the optoelectronic and photonic fields.

Theoretical study of 36Adz based alkaline earthides M+(36Adz)M− (M+ = Li & Na; M− = Be, Mg & Ca) with remarkable nonlinear optical response

The 36Adz complexant has been used to design and investigate another group of alkaline earthides, M+(36Adz)M−. Here, M+ represents the alkali metals i.e., Li & Na while M− represents alkaline earth metals i.e., Be, Mg & Ca. Basic pattern of arrangement of atoms in alkaline earthides includes the insertion of the alkali metal at the middle of hollow 36Adz cage and the space outside the cage is occupied by the alkaline earth metal. Natural bond orbitals are scrutinized, and calculation results show the alkaline earth metals as anions (negative charges on them). Highest occupied molecular orbitals are also analysed and the results of this analysis show that highest occupied molecular orbitals are present on alkaline earth metals. Both these characteristics confirm that the designed compounds are alkaline earthides. The same characteristic i.e., locale of excess electron, is further corroborated by the partial density of states spectra of the compounds. Moreover, extraordinarily higher first hyperpolarizabilities are shown by these compounds, the highest βo being shown (equal to 5.1 × 108 au) by Li+(36Adz)Mg−. These inordinately higher values of hyperpolarizability are ascribed to the distinctive feature of these compounds i.e., alkaline earth metals incorporate excess electron/bear negative charge. Furthermore, these complexes show very low transition energies (ΔE) and vertical ionization energy (VIE) values, ranging from 0.30 to 2.57 eV and 2.24 eV–2.51 eV, respectively. Such lower ΔE and VIE justify their larger values of hyperpolarizabilities. These results reveal that the alkaline earthides are a useful entry for high-performance NLO materials.