Quantum chemical studies on synthesis, characterization and third order nonlinear optical properties of (E)-2-(benzo[d][1,3]dioxol-5-ylmethylene)hydrazinecarboxamide single crystal

Kumar, Mukesh; Jeyakumari, A.; Anbalagan, G.; Shinde, Vikas; Sriram, S.

doi:10.1007/s10854-019-01541-4

Cited by 9 publications

(4 citation statements)

References 43 publications

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“…The calculated NLO parameters ( n 2 , β, and χ (3) ) are given in Tables and for different concentrations and different powers, respectively. The values of these parameters for L1 are found to be comparable with those of the earlier reported Schiff base molecules, ,, as listed in Table . The comparative analysis evidences the good NLO performance of L1 over other reported molecules.…”

Section: Resultssupporting

confidence: 84%

“…The theoretical calculations have been performed for the ground state of L1 using the hybrid functional (B3LYP) with the 6-311++G(d,p) basis set, as implemented in Gaussian 09 software . The coordinates of the input geometry for the theoretical calculations were taken from the crystallographic information file . The geometry of L1 was fully optimized without using any symmetry constraints under tight convergence criterion, and subsequently, harmonic IR frequencies were obtained with positive values in vacuum and solution phases.…”

Section: Methodsmentioning

confidence: 99%

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Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration

et al. 2021

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A Schiff base, namely, 4-[(2-hydroxy-3-methoxybenzylidene) amino] benzoic acid (L1), has been synthesized by the condensation reaction. It has been characterized by Fourier transform infrared spectroscopy , UV–vis spectroscopy, single-crystal X-ray diffraction, and DFT/B3LYP calculations. Single-crystal X-ray crystallographic analysis revealed that L1 exists in the zwitterionic (N–H···...O) form. The supramolecular interactions were investigated by Hirshfeld surface analysis. In addition, third-order nonlinear optical (NLO) properties of L1 were also investigated. The nonlinear refractive index (n2), nonlinear absorption coefficient (β), and the third-order NLO susceptibility (χ(3)) have been estimated at different concentrations and at different laser powers using close and openaperture Z-scan data. The values of the parameters were found to be varying almost linearly with concentration and power. The present study revealed the utility of the material for various optoelectronic devices such as optical switches, optical data storage devices, and optical sensors. The optical limiting study reveals that this material can also be exploited as an instrument protector from unwanted laser illumination. Furthermore, the NLO behavior of L1 has also been studied by B3LYP/6-311++G(d,p) results.

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Section: Resultssupporting

confidence: 84%

Section: Methodsmentioning

confidence: 99%

Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration

et al. 2021

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“…In this context, Schiff base metal complexes have shown to be of immense interest for the building of NLO materials. Therefore, several Schiff base ligands have been used to study their electronic structure and nonlinear optical properties [16,17]. One of the NLO behavior is the third harmonic generation (THG), where light of angular frequency (ω) is converted into light at three times higher angular frequency (3ω) upon absorption by the nonlinear optical material [18].…”

Section: Introductionmentioning

confidence: 99%

Crystal Structure, Topological and Hirshfeld Surface Analysis of a Zn(II) Zwitterionic Schiff Base Complex Exhibiting Nonlinear Optical (NLO) Properties Using Z-Scan Technique

et al. 2021

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A mononuclear Zn(II) complex of (Zn(H2L) (CH3OH) Cl2) (1) has been synthesized by using a nonlinear optically active Zwitterionic Schiff base which is 4-((2-hydroxy-3-methoxybenzylidene) amino) benzoic acid (H2L). Complex 1 has been structurally analyzed by FTIR and UV spectroscopy, TGA, Powder-XRD and single crystal X-ray diffraction. X-Ray crystallographic studies revealed Zn(II) complex crystallizes in a P21/c space group and exists in a distorted trigonal bipyramidal geometry (τ = 0.68). The topological analysis of complex 1 showed that the underlying net is characterized by an unknown topological type and point symbol {342.468.510}, and multilevel analysis of complex packing as dimer gives a 18-c uninodal net with unknown topological type and point symbol {348.499.56}. The calculation results of a Hirshfeld surface analysis have been investigated to explore the H-bonding within the crystal. Third-order non-linear properties were also studied, which revealed that the lower input power (5.0 mM) for the material shows full transparency; however, it becomes opaque for higher input power. Such limiting behavior of complex 1 suggests its potential for instrumental protective devices against high laser illuminations.

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“…On the other hand, among the experimentally determining nonlinear susceptibilities techniques of intensity-dependent materials like organic materials 29 , nanoparticles 30 , metal crystals 31 , and organometals 32 , the Z-scan technique is broadly used. Compared to other NLO Sb materials, Hydrazides were identified as an adjustable and suitable compound 33 .…”

mentioning

confidence: 99%

Synthesis, characterization, and nonlinear optical properties of copper (II) ligand Schiff base complexes derived from 3-Nitrobenzohydrazide and benzyl

Tahmasbi,

Jafari,

Nikoo

2023

Sci Rep

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A new series of Cu (II) complexes were prepared using Schiff base ligand of N–N′-(1,2-diphenyl ethane-1,2-diylidene)bis(3-Nitrobenzohydrazide). The prepared ligand and Cu (II) complex were characterized using various physicochemical investigations such as X-ray diffraction (XRD), Field emission scanning electron microscopy (FESEM), and Energy dispersive X-ray analysis (EDX), Fourier Transform Infrared (FT-IR), $${}^{13}C$$ 13 C Nuclear Magnetic Resonance (NMR), $${}^{1}H$$ 1 H NMR, Diffuse Reflectance Spectroscopy (DRS), Vibrating Sample Magnetometer (VSM), and Z-Scan technique (Nonlinear optical (NLO) properties). In addition, the prepared samples have been examined for their NLO characteristics with the help of the Density Functional Theory calculations which proved that the Cu (II) Complex is more polarized than Ligand. According to XRD and FESEM results, the nanocrystalline nature of the samples is confirmed. The metal-oxide bond assigned in the functional studies by FTIR. Magnetic studies demonstrate weak ferromagnetic and paramagnetic nature for Cu (II) complex and diamagnetic nature for the ligand, respectively. DRS spectrum exhibited higher reflectance for Cu (II) than the ligand. The band gap energies of the synthesized samples were estimated by employing the Tauc relation and Kubelka–Munk theory on reflectance data and found to be 2.89 eV and 2.67 eV for Cu (II) complex and ligand, respectively. Extinction coefficient and refractive index values were calculated using the Kramers–Kronig method. The z-scan technique was applied to estimate the NLO properties by a 532 nm Nd:YAG laser.

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Quantum chemical studies on synthesis, characterization and third order nonlinear optical properties of (E)-2-(benzo[d][1,3]dioxol-5-ylmethylene)hydrazinecarboxamide single crystal

Cited by 9 publications

References 43 publications

Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration

Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration

Crystal Structure, Topological and Hirshfeld Surface Analysis of a Zn(II) Zwitterionic Schiff Base Complex Exhibiting Nonlinear Optical (NLO) Properties Using Z-Scan Technique

Synthesis, characterization, and nonlinear optical properties of copper (II) ligand Schiff base complexes derived from 3-Nitrobenzohydrazide and benzyl

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