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RESEARCH PAPER · Journal of Sulfur Chemistry · 2021

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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Synthesis, characterization and DFT calculations of linear and NLO properties of novel (Z)-5-benzylidene-3-N(4-methylphenyl)-2-thioxothiazolidin-4-oneOriginalSynthesis, 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 investigation31Theoretical insights into the nonlinear optical properties of cyclotriphosphazene (P3N3Cl6), tris(4–hydroxyphenyl) ethane and their various inorganic–organic hybrid derivatives41Quantum Chemical Modeling, Synthesis, Spectroscopic (FT-IR, Excited States, UV/VIS) Studies, FMO, QTAIM, ELF, LOL, NBO, NLO and QSAR Analyses of Nelarabine7Spectroscopic (UV–vis, FT-IR, FT-Raman, and NMR) analysis, structural benchmarking, molecular properties, and the in-silico cerebral anti-ischemic activity of 2-amino-6-ethoxybenzothiazole39Efficient NLO Materials Based on Poly(ortho-anisidine) and Polyaniline: A Quantum Chemical Study41Synthesis, characterization, computational, excited state properties, wave function, and molecular docking studies of (E)-4-((2-hydroxybenzylidene)amino)N-(thiazol-2-yl) benzenesulfonamide10Solid-state Synthesis, electronic Structure Studies, Solvent Interaction through Hydrogen Bonding, and Molecular Docking Studies of 2,2’-((1,2-Phenylenebis(Azaneylylidene))Bis (Methaneylylidene))Diphenol from o -Phenylenediamine and Salicylaldehyde16Synthesis, Quantum Mechanical Studies, Physicochemical Properties and Molecular Docking Studies of Schiff Base N-N-(1,2-Phenylene)Bis(1-(4-Bromophenyl)Methanimine) from o - Phenylenediamine and 4-Bromobenzaldehyde9Synthesis, DFT, solvent effect and biological attributes of NLO active 4-bromo-2-((2-(2,4-Dinitrophenyl) hydrazono)methyl) phenol -Potent drug anti-brain cancer27Enhancement in Nonlinear Optical Response of Oligothiophenes by Induction of Polarons5NLO azo compounds with sulfonamide groups: A theoretical investigation38Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde12Synthesis and characterization of novel thiosemicarbazide for nonlinear optical applications: combined experimental and theoretical study29Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study6Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges11Deeper Insights on the Nonlinear Optical Properties of O-acylated Pyrazoles33Understanding the role of symmetric/asymmetric curcuminoids in designing efficient optical, nonlinear optical and photovoltaic materials21Nonlinear optical and antimicrobial activity of N-acyl glycine derivatives33Nonlinear optical properties of azo sulfonamide derivatives45Chalcone derivatives with strong nonlinear optical activity31Unveiling nonlinear optical behavior in benzophenone and benzophenone hydrazone derivatives2Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds5Moleculer Docking and Theoretical Analysis of the (E)-5-((Z)-4-methylbenzylidene)-2-(((E)-4-methylbenzylidene)hydrazineylidene)-3-phenylthiazolidin-4-one Molecule14Synthesis, spectroscopy, solvation effect, topology and molecular docking studies on 2,2′-((1,2 phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis(4-bromophenol)22Synthesis, 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 Properties29Investigating 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 ligand4Comprehensive analysis of crystal structure, thermal stability, optical and dielectric properties of the hybrid compound (C6H11N3O2)(H2PO4)20Nonlinear Optical Features of Phenol Red Dye in Different Solvent Media Using Z-scan and Density Functional Theory5Computational study of nonlinear optical properties of dihydropyridine analogue (1,4-DHP-CHO) using DFT method5Exploring 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 calculations2A density functional theory-based exploration of structure–property relationships in fluorinated antiferroelectric liquid crystal compounds6Solvent-driven spectroscopic and quantum chemical evaluation of 2-[(trimethylsilyl) ethynyl]thiophene with molecular docking insights2Novel Benzylidene-4-oxo-2-thioxothiazolidin-3-yl substituted metal-free and Metallo-phthalocyanines: Synthesis, anti-cancer, acetylcholinesterase, antimicrobial activity, and in silico studies5Recent Advances in the Third Order Nonlinear Optical Properties of Chalcone Derivatives: a Review13Antitumor, biological and nonlinear optical activities of novel thiazolidines8CAM-B3LYP prediction of nonlinear optical properties in 1, 6- and 2, 7-(pyrene)n oligomers1Nonlinear optical response of Pristine and Halogen-Doped Diisopropylammonium Bromide: a theoretical approach2Structure-optical, linear and nonlinear optical properties relationship in thiazolidine-amides3Investigation of N-4-n-pentyloxy Benzylidene-4-heptylaniline Schiff base liquid crystal structure and dynamics using DFT methods1Novel monocarbonyl curcumin analogues: Synthesis, Hirschfeld charges, electrostatic potential and nonlinear optical activities0Molecular modeling of [15]anen5 based alkaline earthides to explore their electronic and nonlinear optical properties0Third‐Order Nonlinear Optical Studies of 4‐Methoxybenzylammonium Nitrate (4MBAN) Using Z‐Scan Technique and the DFT Method0

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