Synthesis, solvatochromism and DFT study of pyridine substituted benzanthrone with ICT characteristics#

Herein, an integral approach has been made towards the exploration of electronic and structural parameters of four synthesized (DMA with an A–π–A configuration and DMM, DAM, and DMD with a D–π–D configuration) and one designed (DMB-D) novel Schiff base compounds. Bis phenylenediamine derivatives were prepared by condensation of 4,5-dimethyl-o-phenylenediamine (1) with various substituted benzaldehydes (2a–d). The structures of compounds were confirmed by spectroscopic techniques, i.e., UV-visible, FT-IR, and NMR spectroscopy. The DFT-based analysis of entitled compounds was performed via density functional theory utilizing the M06-2X functional in conjugation with the 6-311G(d,p) basis set to acquire geometrical parameters, natural bonding orbital (NBO), the density of states (DOS), non-linear optical (NLO), molecular electrostatic potential (MESP), and natural population analyses. The smallest band gap of (5.446 eV) was noted for DMAvia frontier molecular orbital (FMO) analysis. GRPs were obtained with the aid of Egap values as DMA with the lowest band gap displayed a small magnitude of hardness (2.723 eV) and a large magnitude of softness (0.183 eV). The βtot values of DMA, DMM, DMB-D, DAM, and DMD were 56.95, 0.43, 2.53, 8.98, and 68.47 times larger than urea (βtot = 3.71 × 10−31 e.s.u.), respectively. The observed fascinating NLO properties of these novel compounds might be helpful for further advancement in non-linear optics.

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Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine

A Review: An Overview on third-order nonlinear optical and optical limiting properties of Schiff Bases

Characterization of Bis (thiosemicarbazide-S, N) zinc (II) dinitrate singlecrystal: Suitable material for generation of higher harmonics and nonlinear optical applications

In this research, Zn(1−x)CrxAl2O4 (x = 0.00, 0.05, 0.10, 0.20) nanoparticles were prepared by a simple and green chemistry synthesis using gelatin as a polymerization agent. X-ray diffraction technique and scanning electron microscopy imaging were used to analyze the structural and morphological properties of the samples. X-ray diffraction results revealed that all samples were polycrystalline and crystallized in a cubical spinel phase. With increasing the x from 0.00 to 0.20, the main Bragg peaks shift to smaller angles, and the crystallite size and energy bandgap of samples decrease as well. The nonlinear absorption coefficient, β, and nonlinear refractive index, n2, of Zn(1−x)CrxAl2O4 were meticulously studied by the Z-scan approach. The orders of n2 and β are 10−7 and 10−4 cm/W, respectively. The saturable absorption and the self-defocusing effect are the main factors in the appearance of β and n2, respectively. The experimental results confirmed that increasing the percentage of Cr caused nonlinear coefficients to increase.

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Influence of Cr doping on the structural, optical, and third-order nonlinear optical properties of ZnAl2O4 nanoceramics

Crystal structure elucidation, experimental and computational optical properties of novel acceptor-donor-acceptor organic material: A suitable candidate for nonlinear applications

B.M. Santhosh

Papers

Crystal structure elucidation, experimental and computational optical properties of novel acceptor-donor-acceptor organic material: A suitable candidate for nonlinear applications