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RESEARCH PAPER · Journal of Sulfur Chemistry · 2020

Synthesis and DFT calculations of linear and nonlinear optical responses of novel 2-thioxo-3-N,(4-methylphenyl) thiazolidine-4 one

Benamar Baroudi, Kadda Argoub, Djebar Hadji, Ali Mustapha Benkouider, Khaled Toubal, Ahmed Yahiaoui, Ayada Djafri

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Synthesis and DFT calculations of linear and nonlinear optical responses of novel 2-thioxo-3-N,(4-methylphenyl) thiazolidine-4 oneOriginalTheoretical study on functionalized acrylonitrile compounds with a large second-order nonlinear optical response18Theoretical insights into the static chemical reactivity and NLO properties of some conjugated carbonyl compounds: case of 5-aminopenta-2,4-dienal derivatives61DFT computational insights into structural, electronic and spectroscopic parameters of 2-(2-Hydrazineyl)thiazole derivatives: a concise theoretical and experimental approach38Exploring the effect of oligothiophene and acene cores on the optoelectronic properties and enhancing p- and n-type ability of semiconductor materials22Phosphates branching effect on the structure, linear and NLO properties of linear phosphazenes56Synthesis, Characterization, Linear and NLO Properties of Novel N-(2,4-Dinitrobenzylidene)-3-Chlorobenzenamine Schiff Base: Combined Experimental and DFT Calculations43Synthesis, characterization and DFT calculations of linear and NLO properties of novel (Z)-5-benzylidene-3-N(4-methylphenyl)-2-thioxothiazolidin-4-one52Synthesis, spectroscopic characterization, crystal structure, Hirshfeld surface analysis, linear and NLO properties of new hybrid compound based on tin fluoride oxalate and organic amine molecule (C12N2H9)2[SnF2(C2O4)2]2H2O54Linear and nonlinear optical properties of anhydride derivatives: A theoretical investigation31An efficient One-pot three-component synthesis, Molecular docking, ADME and DFT predictions of new series Thiazolidin-4-one derivatives bearing a Sulfonamide moiety as potential Antimicrobial and Antioxidant agents39Optoelectronic, DFT and current-voltage performance of new Schiff base 6-nitro-benzimidazole derivatives22Theoretical and experimental investigation of a pyridinium-based NLO crystal 4-N, N-dimethylamino-4′-N′-methyl-stilbazolium 3,4-dimethoxysulfonate13Theoretical insights into the nonlinear optical properties of cyclotriphosphazene (P3N3Cl6), tris(4–hydroxyphenyl) ethane and their various inorganic–organic hybrid derivatives41Exploring the quinoidal oligothiophenes to their robust limit for efficient linear and nonlinear optical response properties17Optimization of Kumada cross-coupling reactions of tri- and tetra- bromothiophenes and symmetrical di-bromo-2, 2' bithiophene with cyclohexylmagnesium bromide: Synthesis, DFT studies and nonlinear optical analysis3An efficient ultrasound-assisted CH3COONa catalyzed synthesis of thiazolidinone molecule: Theoretical and nonlinear optical evaluations of thiazolidinone-Schiff base derivative43Efficient NLO Materials Based on Poly(ortho-anisidine) and Polyaniline: A Quantum Chemical Study41Dft Calculation for the Nonlinear Optical Response of Functionalized Quinolines0DFT Calculation for the Nonlinear Optical Response of Functionalized Quinolines0Nonlinear optical response of anthracene as a D-π-A conjugated system: Quantum computation study1Third-order nonlinear optical properties of choline chloride based deep eutectic solvents: Theoretical and experimental studies6Design and synthesis of oxazepine derivatives from sulfonamide Schiff bases as antimicrobial and antioxidant agents with low cytotoxicity and hemolytic prospective93NLO azo compounds with sulfonamide groups: A theoretical investigation38In vitro and in vivo evaluation of the antimicrobial, antioxidant, cytotoxic, hemolytic activities and in silico POM/DFT/DNA-binding and pharmacokinetic analyses of new sulfonamide bearing thiazolidin-4-ones95Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (CNMIM.PF6) ionic liquid crystal molecules investigated by computational methods14Computational study: Synthesis, spectroscopic (UV–vis, IR, NMR), antibacterial, antifungal, antioxidant, molecular docking and ADME of new (E)-5-(1-(2-(4-(2,4-dichlorophenyl)thiazol-2-yl)hydrazineylidene)ethyl)-2,4-dimethylthiazole24Assessing the dipolar-octupolar NLO behavior of substituted thiosemicarbazone assemblies9Synthesis and characterization of novel thiosemicarbazide for nonlinear optical applications: combined experimental and theoretical study29A green ultrasound-promoted synthesis, experimental, theoretical, and nonlinear optical properties studies of benzylidenehydrazono thiazolidin-4-one derivative18Deeper Insights on the Nonlinear Optical Properties of O-acylated Pyrazoles33Nonlinear optical and antimicrobial activity of N-acyl glycine derivatives33Nonlinear optical properties of azo sulfonamide derivatives45DFT calculation and molecular docking studies of designing quinoline-derived anti-Alzheimer agents with NLO response13Chalcone derivatives with strong nonlinear optical activity31Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds5Synthesis, Crystal Structure, Intermolecular Interactions, HOMO-LUMO, MEP, NLO Properties, and DFT/TD-DFT Investigation of (Z)-5-(4-Nitrobenzylidene)-3-N(3-Chlorophenyl)-2-Thioxothiazolidin-4-One8Quantum chemical exploration of linear and nonlinear optical characteristics in C-acylated pyrazoles19Investigating spectroscopy and optical responses in azo and non-azo polymeric compounds: a theoretical approach1Synthesis and Characterization of Novel Chalcone with good Nonlinear Optical Properties29Exploration of rutin derivatives as potential inhibitors of prostate cancer signaling pathways: A comprehensive in-silico study4Study of electro-optical behavior of nematic liquid crystal p- butoxybenzylidene, p-heptylaniline (BBHA) under applied electric field by using density functional theory5Anti-influenza effects of Aloe vera gel on MDCK cells: protective efficacy against ultraviolet-C exposure and analysis of biochemical characteristics and microbial activities2Investigating the molecular interactions of two long-chain PFASs with human serum albumin: Insights from multispectral analysis and computational methods4Analyzing Structure–Nonlinear Optical Relationships in Phenols19Screening the nonlinear optical properties of reference esters15NBO, NLO and TD-DFT study of homoleptic iron complex derived from dodecyl benzene sulfonate bidentate ligand4Computational study of nonlinear optical properties of dihydropyridine analogue (1,4-DHP-CHO) using DFT method5Investigation of the Influence of Solvent Polarity and Temperature on the Vibrational Spectra, Photophysical Properties, Optical, and Thermodynamic Characteristics of 1-Benzofuran: A Density Functional Theory Approach4Exploring the Nonlinear Optical Properties of Difluorobenzyl Derivatives: Synthesis and DFT Analysis0Third‐Order Nonlinear Optical Studies of (2E)‐2‐(3,4‐Dimethoxybenzylidene)‐3,4‐Dihydronaphthalen‐1(2H)‐One Chalcone Derivative using Z‐Scan Technique and DFT Method3Investigation of structural and conformational stability, electronic transition, NLO, FMO, and DSSC parameters of trans-dichloro-nitro chalcone isomers: a DFT insight8Chlorophyll encapsulation and D2O solutions: linear and nonlinear optical properties and DFT calculations2Synthesis of Vanillin derivative Schiff's bases from threonine, and valine: Structural study and multiscale computational modeling3Computational study of optical, nonlinear optical, and phosphorescent properties of cyclometalated iridium heteroleptic complexes based on cyclophane1Thermodynamic and Electronic Stability of Alkalides Based on Tetraza-18-Crown-6 Ether Complexes for Enhanced Nonlinear Optical Performance7Recent Advances in the Third Order Nonlinear Optical Properties of Chalcone Derivatives: a Review13Antitumor, biological and nonlinear optical activities of novel thiazolidines8Hexamine metalides: Redefining nonlinear optics with record-breaking hyperpolarizability4CAM-B3LYP prediction of nonlinear optical properties in 1, 6- and 2, 7-(pyrene)n oligomers1Structure-optical, linear and nonlinear optical properties relationship in thiazolidine-amides3Synthesis, characterization and molecular insights towards antidiabetic profiling of novel curcumin-derived Schiff base metal complexes3Exploring the NLO potential of new designed thieno[2,3-b]indole-based derivatives via donor group modification: a DFT study on static and frequency-dependent NLO properties3Charge-localized aza-12-crown based alkalides with exceptional nonlinear optical response2Theoretical study of linear and nonlinear optical properties of ethanamide derivatives1Exploration of impact of acceptor moieties on nonlinear optical characteristics into triphenylamine based organic materials: DFT study0Exploration of NLO potential in phenanthroimidazole-based non-fullerene chromophores: a frequency-dependent modulation of D–π–A architecture via DFT/TDDFT studies0Molecular Structure, Theoretical and Experimental Vibrational Spectroscopy, NBO Investigation, RDG, IRI, AIM Analyses, and NLO Study of 1‐[(E)‐2‐(5‐chloro‐2‐hydroxyphenyl) Hydrazine‐1‐ylidene] Naphthalen‐2(1H)‐one24‐Thiazolidinone Derivatives as PARP‐1 Inhibitors Targeting Breast Cancer: Integrating DFT, Molecular Docking, Molecular Dynamics Simulations, and ADMETox Analysis0Molecular modeling of [15]anen5 based alkaline earthides to explore their electronic and nonlinear optical properties0

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  7. Synthesis, characterization and DFT calculations of linear and NLO properties of novel (Z)-5-benzylidene-3-N(4-methylphenyl)-2-thioxothiazolidin-4-one

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  8. Synthesis, spectroscopic characterization, crystal structure, Hirshfeld surface analysis, linear and NLO properties of new hybrid compound based on tin fluoride oxalate and organic amine molecule (C12N2H9)2[SnF2(C2O4)2]2H2O

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