Copper perchlorate catalyzed oxidative cyclisation of a novel bishydrazone ligand, formation of an unusual copper complex and in vitro biological implications

Journal of Inorganic Biochemistry, Journal Year: 2024, Volume and Issue: 255, P. 112538 - 112538

Published: March 22, 2024

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Non-linear optical properties of 2,7-naphthyridine derivatives for optical switching applications: a DFT study

New Journal of Chemistry, Journal Year: 2024, Volume and Issue: 48(6), P. 2689 - 2706

Published: Jan. 1, 2024

A series of novel 2,7-naphthyridine derivatives were designed with potential applications in optical switching. The electronic properties and nonlinear the compounds extensively studied using DFT.

Language: Английский

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Synthesis, characterization and NLO properties of 1,4-phenylenediamine-based Schiff bases: a combined theoretical and experimental approach

RSC Advances, Journal Year: 2024, Volume and Issue: 14(6), P. 4221 - 4229

Published: Jan. 1, 2024

In the current study, three novel 1,4-phenylenediamine-based chromophores (3a–3c) were synthesized and characterized then their nonlinear optical (NLO) characteristics explored theoretically.

Language: Английский

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Quantum chemical framework for tailoring N/B doped phenalene derivatives to achieve high performance nonlinear optical materials

Journal of Molecular Graphics and Modelling, Journal Year: 2024, Volume and Issue: 128, P. 108723 - 108723

Published: Feb. 5, 2024

Language: Английский

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Exploration of key electronic properties and optical nonlinearity of diamine based Schiff bases: Spectroscopic characterization and DFT study

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1308, P. 138135 - 138135

Published: March 24, 2024

Language: Английский

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Studies of the nonlinear optical properties of a synthesized Schiff base ligand using visible cw laser beams

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(6), P. 065525 - 065525

Published: April 24, 2024

Abstract The synthesized Schiff base ligand (compound Z1) is analyzed by IR, mass, 1 HNMR, and 13 CNMR spectroscopies. Computational chemical modeling performed to examine the geometry optimization molecular structure of compound Z1 using DFT/ WB97XD/6-31+G(d,p) method. parameters HOMO–LUMO energies with nonlinear optical (NLO) properties are computed. results indicate good agreement between experimental theoretical data, so that have NLO properties. examined under excitation a 473 nm, cw, low power laser beam via two techniques, viz., diffraction patterns (DPs) standard Z-scan techniques. As high as 3.03 × 10 −11 m 2 W −1 refractive index (NLRI), n , obtained DPs. Both static dynamic all –optical switching (SAOS DAOS) tested nm 532 cw beams.

Language: Английский

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Exploring the Optical Properties of Novel N-Benzylated Thiazoles Based Chromophores: Spectroscopic Insights and Computational Analysis

Synthetic Metals, Journal Year: 2024, Volume and Issue: 307, P. 117701 - 117701

Published: Sept. 1, 2024

Language: Английский

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Three Novel Schiff Bases Based on Ninhydrin: Synthesis, Characterization, DFT, Anticancer, Antibacterial and Molecular Docking Studies

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141497 - 141497

Published: Jan. 1, 2025

Language: Английский

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DFT Computational Studies, Spectroscopic (UV–Vis, IR, NMR), In Silico Molecular Docking and ADME Study of 3-(3-Methylpyridin-2-yl)-5-phenyl-1,2,4-oxadiazole

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1296, P. 136724 - 136724

Published: Oct. 4, 2023

Language: Английский

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Synthesis, Characterization, Natural Bond Orbital and Nonlinear Optical Exploration of Cu(II), Co(II) and Ni(II) Complexes Derived from Hydrazone Schiff Base Ligands

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140804 - 140804

Published: Nov. 1, 2024

Language: Английский

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