Structural, spectral, DFT and Z-scan analysis of (E)-4-fluoro-N′(3,4,5-trimethoxybenzylidene)benzohydrazide for optoelectronics applications

Sangeetha, P.; Diravidamani, Barathi; Dhandapani, A.; Suresh, M.; Uthayakumar, M.; Shinde, Vikas

doi:10.1016/j.ijleo.2022.169602

Cited by 6 publications

(2 citation statements)

References 45 publications

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“…TCD is rigid and has only sigma bond cycloalkanes, which can be considered a nanometer-sized H-terminated 2D material. , More than five decades ago, Winstein et al prepared several polycyclic hydrocarbons . Ermerhas reported crystal structure analysis on the derivatives of exo-exo-tetracyclo[6.2.1.1 3,6 .0 2,7 ]dodecanols .…”

Section: Introductionmentioning

confidence: 99%

Designing Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective

et al. 2023

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Organic compound-based nonlinear optical (NLO) materials have sparked a lot of attention due to their multitude of applications and shorter optical response times than those of inorganic NLO materials. In the present investigation, we designed exo-exo-tetracyclo[6.2.1.1 3,6 .0 2,7 ]dodecane (TCD) derivatives, which were obtained by replacing H atoms of methylene bridge carbon with alkali metals (Li, Na, and K). It was observed that upon the substitution of alkali metals at bridging CH 2 carbon, absorption within the visible region occurred. Moving from 1 to 7 derivatives, the maximum absorption wavelength of the complexes exhibited a red shift. The designed molecules showed a high degree of intramolecular charge transfer (ICT) and excess electrons in nature, which were responsible for rapid optical response time and significant large molecular (hyper)polarizability. Calculated trends also inferred that the crucial transition energy decreased in order that also played a key role in the higher nonlinear optical response. Furthermore, to examine the effect of the structure/property relationship on the nonlinear optical properties of these investigated compounds (1−7), we calculated the density of state (DOS), transition density matrix (TDM), and frontier molecular orbitals (FMOs). The largest first static hyperpolarizability (β tot ) of TCD derivative 7 was 72059 au, which was 43 times greater than that of the prototype p-nitroaniline (β tot = 1675 au).

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Section: Introductionmentioning

confidence: 99%

Designing Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective

et al. 2023

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“…For the first time, the expression "Schiff bases" was used in 1864, since Hugo Schiff, a Nobel Prize laureate, and scientist, prepared the Schiff base (Sb) through a condensation reaction of carbonyl functionality (ketone or aldehyde) and primary amines 1 . The Schiff bases (Sbs) got great attention recently because of their optical application in nonlinear optics (NLO) 2 , fluorescence 3 , electroluminescence 4 , and biological applications like antibacterial activities 5 . With the help of most transition metals, Sbs could easily create a stable complex 6 .…”

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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DFT and experimental study on the spectral and nonlinear optical properties of a highly conjugated imine

Sokhanvaran

Rezaei‐Seresht

Koushki

et al. 2023

Journal of Molecular Liquids

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Structural, spectral, DFT and Z-scan analysis of (E)-4-fluoro-N′(3,4,5-trimethoxybenzylidene)benzohydrazide for optoelectronics applications

Cited by 6 publications

References 45 publications

Designing Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective

Designing Excess Electron Compounds by Substituting Alkali Metals to a Small and Versatile Tetracyclic Framework: A Theoretical Perspective

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

DFT and experimental study on the spectral and nonlinear optical properties of a highly conjugated imine

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