Hyperpolarizability Research Articles

Theoretical design of alkaline earthides M+(36 adz) Be− (M+ = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) with excellent nonlinear optical response and ultraviolet transparency

A novel series of alkaline earthides containing eight complexes based upon 36adz complexant are designed by placing carefully transition metals (V–Zn) on inner side and alkaline earth metal outer side of the complexant i.e., M+(36adz) Be− (M+ = V, Cr, Mn, Fe, Co, Ni, Cu and Zn). All the designed compounds are electronically and thermodynamically stable as evaluated by their interaction energy and vertical ionization potential respectively. Moreover, the true nature of alkaline earthides is verified through NBOs and FMO study, showing negative charge and excess electrons on alkaline earth metal respectively. Furthermore, true alkaline earthides characteristics are evaluated graphically by spectra of partial density state (PDOS). The energy gap (HOMO -LUMO gap) is very small (ranging 2.95 eV–1.89 eV), when it is compared with pure cage 36adz HOMO-LUMO gap i.e., 8.50 eV. All the complexes show a very small value of transition energy ranging from 1.68eV to 0.89eV. Also, these possess higher hyper polarizability values up to 2.8 x 105au (for Co+(36adz) Be−). Furthermore, an increase in hyper polarizability was observed by applying external electric field on complexes. The remarkable increase of 100fold in hyper polarizability of Zn+(36adz) Be− complex is determined after application of external electric field i.e., from 1.7 x 104 au to 1.7 x 106 au when complex is subjected to external electric field of 0.001 au strength. So, when external electric field is applied on complexes it enhances the charge transfer, polarizability and hyper polarizability of complexes and proves to be effective for designing of true alkaline earthides with remarkable NLO response.

Molecular structure, optical, first-order hyper polarizability, electronic properties, reactivity (ELF and LOL) − computational analysis using DFT and Multiwfn for 2, 3-diaminopyridinium selenate

A detailed study on the first principle calculations of 2,3-diaminopyridinium selenite (2,3-DAPS) – an organometallic salt has been performed using B3LYP/6–311++G(d,p). Single crystal X-ray diffraction (XRD) analysis confirms that the crystal formed exhibits a monoclinic crystal structure, specifically belonging to the centrosymmetric space group P21/c. The obtained primitives and interfacial angles are as follows: a = 7.4978(15)Å, b = 7.6681(15) Å, c = 14.314(3) Å, α = γ = 90°, β = 93.75(3)°, and the volume of the unit cell V = 821.2(3) (Å)3. The structure was optimized with a global minimum. The natural bonding orbital charge transfer studies between the cation and anion was performed to gain insights into their electronic interactions. Energy gap and other global chemical reactivity descriptors have been computed with the aid of molecular orbital studies. The influence of solvent on the absorption spectra provided the evidence of solvent–solute interactions and their impact on the electronic transitions within the molecule. The presence of electrophilic and nucleophilic reactivity in the chemical is indicated by the molecular electrostatic potential (MEP) map. From the nonlinear optical (NLO) studies, it has been found that the first-order hyperpolarizability value is 30.771 × 10−31 esu, which is 8.252 times that of urea. This suggests that the compound may be a better non-linear optical material and suitable for laser applications. To calculate the proportion of intermolecular interactions and examine the distribution compound's electrostatic potential, a Hirshfeld surface analysis was conducted. The analysis provided insights into the spatial arrangement of molecules and their interactions. Additionally, topology path calculations elucidated the intrinsic connectivity between critical points, shedding light on the bonding characteristics within the compound. The likelihood of electron density at bonding and anti-bonding sites was also determined using the Electron Localization Function (ELF) and Localised Orbital Locator (LOL) plots. These analyses aided in understanding the electron distribution and the nature of chemical bonding within the compound, providing valuable information about its electronic structure and reactivity.

A Quantum Chemical Investigation on Structural, Spectroscopic and Nonlinear Optical properties of an Organic Molecule Serotonin

Serotonin, a neurotransmitter known for promoting feelings of happiness and optimism, was the subject of theoretical studies conducted using Gaussian software. In these experiments, the 6-311++G/B3LYP basis set was employed. The finite-field-based B3LYP/6-311++G (d,p) approach was used to compute the first-order hyper polarizability and associated properties of this chemical system. Additionally, a Natural Bond Orbital (NBO) analysis was conducted to assess the molecule's stability, taking into account hyper conjugative interactions and charge delocalization. Additionally, HOMO-LUMO energy levels were computed to assess whether a chemical exhibits electrophilic or nucleophilic characteristic. TD-DFT simulations were conducted to examine the electrical and optical characteristics of the material, including absorption wavelengths and excitation energy. Subsequently, the chemical compound's electrophilic or nucleophilic nature was determined by calculating the molecular electrostatic potential (MEP).

Synthesis, crystal structure, spectroscopic and computational studies of NLO active 2-methylimdazolium 4-nitrobenzoic acid single crystal

In this report, we have presented the theoretical and experimental investigation of 2-Methylimdazolium 4-Nitrobenzoic Acid (2MI4NB) – an organic crystal. The good quality 2MI4NB single crystal was grown by slow evaporation technique. Both single and powder X-ray diffraction (XRD) analysis confirmed that the grown crystal structure is Triclinic with the P1 space group. The vibrational modes present in the chemical were validated through Fourier transform infrared (FT-IR) spectrum investigations. Density functional theory (DFT), a quantum chemical approach, has emerged as a potential or an effective tool for studying molecular structure and NLO properties and is being used frequently in applications involving NLO systems. HOMO-LUMO analysis and reactivity parameters were calculated. Molecular Electrostatic Potential (MEP), Natural Bond Orbital (NBO) analysis and first order hyper polarizability were studied by B3LYP theoretical level with 6-311++G(d,p) basic set. In addition, the Mulliken Atomic Charge was calculated with the same basic set. The thermal properties of the 2MI4NB crystal was analysed by TG-DTA studies. It shows that the two endothermic peaks were observed. The optical absorption spectrum shows that there is no absorption in the region of 430–1200 nm. The Z-scan analysis gives the third order NLO properties like refractive index and third-order NLO susceptibility of 2MI4NB crystals.

Molecular, quantum computational, electron excitations, molecular surface properties and molecular docking studies on 3-methyl-2-phenylmorpholine

The present study used the Density Functional Theory /B3LYP approach utilizing the different basis sets to perform vibrational studies on 3-methyl-2-phenylmorpholine (3M2P). Thorough essential vibration assignments were carried out according to the potential energy distribution of the vibration mode, and geometric characteristics and wave numbers were obtained. Natural Bond Orbital modeling was used for examine hyper conjugative inter-actions that lead to molecule stability and charge delocalization. The charge transport in the molecule is visible in the Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital energetic estimate. The compound's hyper polarizability, Fukui, Electron Localization Function, and Localized Orbital Locator functions as well as its Molecular Electrostatic Potential were determined. The measured wavelengths and the theoretical Ultra Violet-Vis spectra (TD-SCF) for the solvent phases were compared. Studies using Reduced Density Gradient, ADME, and molecular docking have also been carried out. RDG, ADME and Molecular docking studies were also achieved for distinctive receptors.

Structural and spectroscopic investigation of 1-acetyl-2-(4-ethoxy-3-methoxyphenyl) cyclopropane and its NLO activity

To identify promising compounds and to develop a potent non-linear optical material, the molecule 1-acetyl-2-(4-ethoxy-3-methoxyphenyl) cyclopropane (AEMC) was selected. FTIR and FT-Raman spectroscopy techniques were employed to predict the functional groups and vibrational modes of AEMC. Gaussian 09 W software was utilised to analyse the parameters of the optimised title compound. Reactive sites were forecasted using MEP plots. To clarify the chemical significance of the molecule, ELF and LOL are utilised. Furthermore, the presence of interactions within the molecule is confirmed by RDG analysis. The strong and weak hydrogen bonds between the non-bonding atoms of AEMC are studied with the aid of AIM analysis. Additionally, the material's capacity to produce non-linear effects (NLO) was ascertained by examining the linear polarizability and first order hyper polarizability values.

Estimation of dipole moments by Solvatochromic shift method, spectroscopic analysis of UV–Visible, HOMO-LUMO, ESP map, Mulliken atomic charges, NBO and NLO properties of benzofuran derivative

Solvatochromic shift method has been used to estimate ground state (μg) and excited state (μe) dipole moments of benzofuran derivative (5NFMOT) at room temperature indifferent solvents. This method involves Lippert, Bakhshiev and Kawski-Chamma-Viallet equations. Reichardt microscopic solvent polarity parameter was used to calculate the change in dipole moment. Effect of solvents on absorption and fluorescence spectra was investigated using Kamlet and Catalan's MLR approach. Computational studies of benzofuran derivative were carried out using Gaussian 16. Geometry optimization was performed using DFT method at 6–311++G (d, p)/B3LYP basis set. UV–Visible spectra have been studied by using TD-DFT method for the same basis set. The μg was obtained from DFT method, whereas μe from TD-DFT method. It has been observed that both from experimentally and theoretically the ground state dipole moment is higher than the excited state dipole moment. HOMO-LUMO surfaces and Mulliken atomic charges have been studied in gas phase and solution. Furthermore, 3D plots of electrostatic potential map are used to identify reactive centers such as electrophilic and nucleophilic sites. NBO analysis is helpful to obtain stability and charge delocalization of the title molecule. Polarizablity, and hyper polarizability values were used to study the NLO properties.

Spectroscopic characterization, DFT study, topological, molecular docking and pharmacological analysis of Iminodiacetic acid Hydrochloride

Iminodiacetic Acid Hydrochloride (IAH) optimum geometries and vibration spectra have been determined by density functional theory computations at B3LYP with 6-311++G(d, p) level basis functions. Finding the most stable structure of IAH is done through conformational analysis. In order to interpret IR and Raman spectra both quantitatively and qualitatively, vibrational spectra have been examined based on the potential energy distribution (PED) within each vibrational mode. By means of calculations both theoretical and experimental, UV–Visible and NMR spectral studies of IAH have been performed. Utilising NBO analysis, stabilisation resulting from inter- and intramolecular interaction has been studied. For predicting the reactivity and stability of the molecule, chemical reactivity descriptors are computed. Molecule size, shape, electrical potential distribution, and point of chemical reactivity will all be revealed by mapping the charge density isosurface well with electrostatic potential surface (ESP). ELF and LOL maps intended topological aspects of IAH have also been depicted. Additionally, the Natural atomic charge and the hyperconjugative interactions that cause its NLO activity have been predicted. The hyper polarizability values indicate that these compounds could be used in electro-optical applications. IAH is screened for its pharmacological activity. The binding location of the molecule to its target protein has been predicted via a molecular docking study.

Nonlinear optical properties, structural and transition state analyses of ionic liquids: DFT and DFT-D2/D3 studies

This paper includes the structural properties, transition state analysis and NLO properties of the ionic liquids in quantum chemical calculations. Hydrogen bond geometries calculated by B3LYP and ωB97XD approaches have been compared with the crystallographic data in the literature. Transition state analysis have been carried out using Synchronous Transit-Guided Quasi-Newton (STQN) method with QST2 option and Density Functional Theory. Forms according to the positions of the proton on hydrogen bond axes and transition states have been evaluated by relative energy scanning. Interactions between anions and cations in ionic liquids optimizations have been studied by CP approach with D2 and D3 versions of Grimme’s dispersion correction. Electric dipole moments, dipole polarizability, first and second dipole hyper polarizability and important components have been calculated, statically and dynamically for ionic liquids. Effective and stable structures in terms of NLO have been evaluated. In addition, B3LYP and ωB97XD functionals approaches have been tested considering Grimme’s D2/D3 dispersion models for lithium interactions with bis(trifluoromethanesulfonyl)amide and methylsulfonate anions.

Structural elucidation, solvent (polar and non-polar) effect on electronic characterization, non-covalent charge interaction nature, topology and pharmacological studies on NLO active l-argininium methanesufonate

Reaction of l-arginine (l-Arg) with methanesulfonic acid (l-ArgH) (CH3SO3) in aqueous solution was investigated. The method of synthesis of (l-ArgH)(CH3SO3) was solvothermal. The precursors l-arginine and methanesulfonic acid was dissolved in aqueous solution. The solution was allowed to slowly evaporate, leading to the formation of non-centrosymmetric crystals of (l-ArgH)(CH3SO3). The crystal structure was determined using X-ray diffraction analysis. Using Hirshfeld surfaces and 2D-fingerprint plots, the interactions between the crystal structures were studied. The structure is optimized using density functional theory (DFT) at the B3LYP/ 6–31 + G* level in gas phase which in turn compared with the empirically determined molecular structure in the solid state. Vibrational spectrum analyses were also used to characterise the (l-ArgH)(CH3SO3) salt. To ascertain the energy gap, the HOMO-LUMO behaviour in several solvents (polar and non-polar) has been performed. The HOMO-LUMO energies from various liquids (polar and non-polar) indicate that the molecules are interacting via charge transfer. The interaction of the lone pair, bonding, and anti-bonding molecular orbitals has been evaluated by NBO. Topology investigations also shed light on the molecule's molecular structure and reactivity. The molecular electrostatic potential illustrates the potential for electrophilic and nucleophilic sites in a molecule for different solvents. A few polar and non-polar solvents were computed for NLO characteristics such the dipole moment, total polarizability, and first order hyper polarizability in addition to the gas phase. The SHG efficiency of (l-ArgH)(CH3SO3) salt relative to KDP was found to be 0.9. SwissADME is performed to get the drug likeness of the grown (l-ArgH)(CH3SO3).

Synthesis, spectroscopic elucidation (FT-IR, FT-Raman, UV–vis), quantum chemical computation (PES, FMO, HOMO–LUMO, MEP, NLO, Hirshfeld) and molecular docking studies on 2-thiophenecarboxamide crystal

2TPCA single crystals were grown by slow evaporation technique, vibrational and electronic analyses have been carried out. Density functional (DFT/B3LYP) method with 6-31G** basis set used to calculate infrared intensities and Raman scattering data, vibrational wavenumbers and to study molecular geometry, optimal structure. Inter molecular Interactions, HOMO–LUMO, dipole moment, polarizability, first order hyper polarizability, Molecular electrostatic potential studies on 2TPCAare investigated. The conformational analysis carried out to predict more stable structure of 2TPCA.Intermolecular interactions evaluated using Hirshfeld Surface analysis. The calculated band gap energy of HOMO and LUMO used to study the stability, hardness and softness, electron affinity, electro negativity, chemical potential, ionization potential, electro negativity, electrophilicity of the compound. Molecular Docking analysis of 2TPCA with macromolecule HMG-CoA protein performed to predict the binding orientation, affinity and activity of the compounds.

Synthesis, Antifungal Evaluation of 3-[{(1-aminomethyl) -5,7-dimethyl-2- oxoindolin-3-ylidene} amino]-2-phenylquinazolin-4(3H)-ones and their NLO, MESP, Global Reactivity Descriptor, and AIM Study through DFT Approach

Abstract:A series of fused 3-[{(1-aminomethyl)-5,7-dimethyl-2-oxoindolin-3-ylidene}amino]-2- phenylquinazolin-4(3H)-ones 4(i-ix)) has been designed and synthesized by the condensation reaction between 3-amino -2-phenylquinazolin-4(3H)-one and 5,7-dimethylindolin-2,3-dione, followed by aminomethylation with secondary amines in the presence of formaldehyde and were also screened for their antifungal potential against human pathogenic fungi. The structures of all synthesized compounds have been established with the help of elemental and spectral analysis, such as NMR, FT-IR and mass spectrometry. Out of all synthesized compounds 4(i-ix), theoretical calculation was performed for 3-((5,7-dimethyl-1-(morpholinomethyl)-2-oxoindolin-3-ylidene)amino)-2-phenylquinazolin- 4(3H)-one (4i). The experimental 1H was compared with theoretically calculated values by using B3LYP/6-31G (d, p) level through the GIAO approach. The higher value of first-order hyper polarizability predicted (4i) may be used as NLO material. To explore molecular stability, three intermolecular interactions, such as N8—O22··· H47, C37—H64 ···N12, and C23—H45 ···C30, were observed through the QTAIM approach. In addition, global reactivity descriptor and molecular electrostatic potential were computed for the prediction of reactivity and reactive sites.

A comparative DFT study on Al- and Si- doped single-wall carbon nanotubes (SWCNTs) for Ribavirin drug sensing and detection

In this work, we have presented a comparative study on Ribavirin (RBV) drug sensing and detection on the pristine and functionalized single-wall carbon nanotubes (f-SWCNTs) by Density Functional Theory (DFT) method. The pristine and metal-doped zigzag (4,0) and (6,0) SWCNTs were first considered for the RBV adsorption. All the probable positions of RBV adsorption were investigated to find which one is energetically favourable. The topology analysis of the Quantum theory of atoms in a molecule (QTAIM) with non-covalent interactions (NCI-RDG), Frontier molecular orbitals (FMO), Density of states (DOS), and non-linear optical (NLO) analysis were carried out to understand the molecular structure, electrical, electronic and optical properties of complexes. The charge analysis indicates that charge transfer is from the adsorbed RBV to the pristine and metal-doped (4,0) and (6,0) SWCNTs. The highest values of adsorption energies for Al-, Si-doped and pristine (4,0) SWCNTs were determined as −34.688, −87.999 and −10.382 kcal/mol, respectively, whereas corresponding values for metal-doped and pristine (6,0) SWCNTs are about −43.592, −20.661 and −12.414 kcal/mol, respectively. The results suggest that those bare and metal-doped (4,0) SWCNTs and (6,0) Si-SWCNTs can serve as promising sensors in practical applications to detect, recognize and carrier RBV drug for its medicinal drug delivery applications. Based on the NLO properties of (6,0) Si-SWCNTs and pristine (6,0) SWCNT (with an acceptable recovery time of 279s and first hyper polarizability value of β = 229.25 × 10−30 cm5 esu−1), those nanotubes may be possible candidates to be used as the optoelectronic sensor for RBV drug. The appropriate short length of nanotubes was obtained.

Poli (ɛ-Kaprolakton)’ un Yapısı ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Yöntemiyle Teorik Bir Çalışması

The purpose of this research is to determine the structure's electrophilic and nucleophilic character by examining at local and global chemical activity factors. The electronic behavior of Poly (ɛ-caprolactone) was investigated by theoretical quantum chemical computation for this purpose. Natural Bonding Orbital (NBO) analysis is a powerful technique for studying stabilization energy E(2), conjugated interactions, and charge transfer in quantum chemistry molecular systems. Furthermore, dipole moment, polarizability, and hyper polarizability characteristics were used to determine the structure's nonlinear optics (Nonlinear Optical, NLO) features. All the theoretical calculations of molecular structure were calculated via the Density Functional Theory (DFT) method in the B3LYP level and STO-3G basis set.

Theoretical Investigation of Vibration and Electronic Properties of (E)-3-(Benzylideneamino)-4H-1,2,4-Triazol-4-Amine

In this study, the important application areas of triazoles have increased the interest in studies related to them. In this study, the structural parameters, vibrational frequency, the electronic energy, the dipole moment (μ), the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, the polarizability (α), hyper polarizability (β) and the potential energy curves (PEC) of (E)-3-(benzylideneamino)-4H-1,2,4-triazol-4-amine molecule were calculated at Hartree-Fock (HF) and Density Functional Theory (DFT) with B3LYP (Becke 3 Parameter Lee-Yang-Parr) model using the different basis set in gas phase. The potential energy curves of the studied molecule were performed as a function the θ[C3-N5-C2-N3] torsion angle varying from -180º to 180º at 10º intervals using both B3LYP/6-31+G(d) and HF/6-31+G(d) level of theory. The dipole moment value of the molecule was calculated as 5.43 Debye by the B3LYP/6-311++G(2d,2p) method and as 5.73 Debye by the HF/6-311++G(2d,2p) method, respectively. The obtained vibrational wave numbers were scaled with appropriate scale factors and the assigning of these vibrational wavenumbers was made according to the potential energy distribution (PED) using the VEDA 4f program. Also, by using HOMO-LUMO energies, energy gap values, ionization energy, electron affinity, chemical potential, electronegativity, hardness and softness indices were obtained. The approximate geometry of the molecules in three dimensions was drawn in the Gauss View 5.0 molecular imaging program, and all theoretical calculations were used with the Gaussian 09W package program.

Antihypotensive potency of p-synephrine: Spectral analysis, molecular properties and molecular docking investigation

In this study p-synephrine, a catecholamines that has sympathomimetic potency especially for hypotension management was investigated for the effect of dielectric constant on non-linear optics (NLO), structural benchmarking, population analysis by applying density functional theory (DFT), molecular docking, and spectroscopic and X-ray crystallography technique (FT-IR, Raman, UV–Vis, NMR and XRD). The XRD data at room temperature, indicates crystal structure of p-synephrine to be Lattice yype P, with monoclinic space group P21/c (#14–1) with a = 8.85040 Å, b = 12.11660 Å, c = 9.78200 Å, α = 90.0000°, β =122.5510° and γ = 90.0000° to select the functional that best describe the theoretical properties p-synephrine, a selected functionals; APFD, BHandHLYP, M08HX, PBE0 and TPSSTPSS, all at 6-311++g (2d,2p) same level of theory, geometric structural parameter (bond length, bond angle, and dihedral angle) of the optimized structure was compared to x-ray crystallography pattern. The energy gap (Egap), decreases in the order of PBE0:4.086 ≈ TPSS:4.266 < APFD: 5.874 < M08HX: 6.710 < BHandHLYP: 7.204 eV. NBO analysis, indicates the highest stabilization energy of 332.24 kcal.mol−1 for BHandHYLP due to internal charge transfer of electron from π*C1-C3 donor bond orbital to π*C1-C6 acceptor bond orbital. M08HX indicated the highest NLO parameter, dipole moment at 3.518, Static polarizability of -71.588 a.u and change in static polarizability of 14.318 a.u. and static first hyper polarizability a.u. Experimental and theoretical spectroscopic data indicated a very close agreement. The molecular docking showed that p-synephrine is an excellent candidate for further clinical studies as a antihypotensive candidate due to its higher binding affinity compared to standard drug dobutamine.

The structures and properties of Mon (n = 2[formula omitted]15) cluster

The stable isomers of Mon (n=2∼15) are determined by using genetic algorithm combined with DFT calculations. Some new ground-state structures are found. The 3D structure firstly appears for Mo4 and the distorted pyramid or prism isomers are energy favored for n = 4∼9, while icosahedron-like or cage-like structures are dominant for n = 10∼15. Mo3, Mo5, Mo7, Mo8, Mo11 and Mo13 are magic number clusters. There are small magnetic moments and vertical electron affinity but large vertical ionization potential for Mon. The electronic structure analysis indicates that there form strong Mo-Mo covalent bonds, which are also delocalization to a certain extent due to the 4d and 5s orbital hybridization. The IR and UV–vis spectra are acquired and the particularly large hyper polarizability of Mo9 also suggests that it can be used as a nonlinear optical material.

Theoretical spectroscopic electronic elucidation with different solvents (IEFPCM model), biological assessment and molecular docking studies on Moroxydine-Antiviral drug agent

The formational parameter, electron behavior, wave function, and biologic properties of moroxydine molecule are probed using the Gaussian 09 W DFT tool and basis set B3LYP/6–311++G(d,p).The optimized geometrical properties are calculated in gas. For the determination of spectroscopic, vibrational assignments of the title compound, the quantum computation is used. The energy of charge transfer and the molecular interactions are explained by NBO method. From Frontier orbital analysis, energy gap values are determined, the calculation of NLO properties such as dipole moment (μ), linear polarizability (α) and hyper polarizability (β) are done in water, DMSO, methanol and acetone. The UV–Visible spectra are explored using TD-DFT method in the solvents water, DMSO, methanol and acetone. Mullikan’s distribution of charges and the parameters Fukui function, local softness and dual descriptor of the headline compound in gas are calculated. In gas, Electrostatic potential, the wave function’s properties like electron localization function, localized orbital locator and the analysis of intermolecular interaction (NCl), reduced density gradient are determined. Furthermore, the drug likeness mechanism SwissADME is applied to reach the properties of drug likeness. Atlast, a molecular docking study is implemented to look into the title compound for its antiviral activity.

Theoretical probing of 3d nano metallic clusters as next generation non-linear optical materials

The excess electron containing compounds have exceptional initial hyper polarizabilities (σ), making them promising nominees for next generation non-linear optical materials. We investigated the geometric, thermodynamic, electrical, and nonlinear optical aspects of a highly strained, theoretically designed metallic cluster (MC), (Fe3Se2(CO)8, in this paper. The designed MC was thermally stable. Estimated ionization energy was used to characterize electrical stability nature (IE). Moreover, the significantly reduced EH–L values reflected the MC with its outstanding characteristics. The maximum absorption (λmax) for computed absorption of electronic transitions was estimated between 327 nm and 340 nm and HOMO → LUMO transitions were found to be the dominant electronic transition band in the UV–Vis spectral region. When comparing to theexcited spectrum, thestimulated spectrum appearedto be substantially blue-shifted, with a wide band between 400 and 700 nm. It had the hyperpolarizability values of up to 4.3 × 104 au, resulting in a significant drop in excited state and higher hyperpolarizability values. Using the traditional two-level model, the resulting first hyperpolarizability was also explained. In this MC, the projections of hyperpolarizability on dipole moment coincided with overall hyperpolarizability, showing unidirectional charge transfer with polarizability at four basis sets (B3LYP, CAM-B3LYP, WB97XD and PBEPBE). The static second hyperpolarizability (β) value of the examined MC was higher. The recent discovery, we feel, can provide inspiration for further research into alternative excess electron first row transition MC for NLO applications.

First Order Hyper polarizability and Intramolecular Charge Transfer of N-Ethyl-N-(2-Hydroxyethyl)-4-(4-Nitrophenylazo) Aniline for Photonic Applications

We report a computational methodology for estimating the first order hyperpolarizability ((3) of N-ethyl-N-(2-hydroxyethyl)-4-(4-nitrophenylazo) aniline, a nonlinear optical (NLO) chromophore being used as anazobenzene dye. The planar and non-planar structures of N-ethyl-N-(2-hydroxyethyl)-4-(4-nitrophenylazo) aniline were optimized by B3LYP/6-311++G (D,P) basis set using GAUSSIAN’09W program package. The dipole moment, static polarizability, first order hyperpolarizability were studied using HF/6-31G (D) basis set. The (3 value of the planar and non-planar structure of N-ethyl-N-(2-hydroxyethyl)-4-(4-nitrophenylazo) aniline is 196 and 124 times higher than that of urea standard, respectively, which qualify both of the novel molecular systems as highly efficient for second order NLO applications and adds evidence to the importance of derealization of ^-electrons in a system for effective second order NLO processes. Experiments were also performed using an Nd-YAG laser of pulses in the range of 5-10 nanoseconds with a tunable peak power of 4.7 W.