N. Elangovan
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View article: Synthesis of <i>Bis</i> -Schiff Base (1 <i>E</i> ,1′ <i>E</i> )-1,1′-(1,4-Phenylene)bis( <i>N</i> -(2,3-dihydrobenzo[ <i>b</i> ][1,4]dioxin-6-yl)methanimine): A Combined Experimental and Theoretical Approach
Synthesis of <i>Bis</i> -Schiff Base (1 <i>E</i> ,1′ <i>E</i> )-1,1′-(1,4-Phenylene)bis( <i>N</i> -(2,3-dihydrobenzo[ <i>b</i> ][1,4]dioxin-6-yl)methanimine): A Combined Experimental and Theoretical Approach Open
View article: Recent advancements in application of carbohydrate-derived carbon quantum dots in analytical chemistry: a comprehensive update
Recent advancements in application of carbohydrate-derived carbon quantum dots in analytical chemistry: a comprehensive update Open
Carbohydrate-derived carbon quantum dots (CDCQDs) have evolved at a rapid rate as green, biocompatible nanomaterial, revolutionizing analytical chemistry with their unique optical and surface properties. Synthesized from different carbohyd…
View article: Elucidating the electronic, vibrational, and topological properties of 1-(4-(tert-butyl)-2,6-dimethylphenyl)ethan-1-one with docking studies
Elucidating the electronic, vibrational, and topological properties of 1-(4-(tert-butyl)-2,6-dimethylphenyl)ethan-1-one with docking studies Open
The current research examines the structural, electronic, and biological characteristics of 1-(4-(tert-butyl)-2,6-dimethylphenyl) ethan-1-one (14TB26DE) utilising an integrated experimental and computational methodology. We used density fu…
View article: Correction: Solvent-driven spectroscopic and quantum chemical evaluation of 2-[(trimethylsilyl) ethynyl]thiophene with molecular docking insights
Correction: Solvent-driven spectroscopic and quantum chemical evaluation of 2-[(trimethylsilyl) ethynyl]thiophene with molecular docking insights Open
View article: Synthesis, photoluminescence properties, solvent effect in molecular structure level, topology, and docking studies on Sulfa drug derivative
Synthesis, photoluminescence properties, solvent effect in molecular structure level, topology, and docking studies on Sulfa drug derivative Open
This study examines the analysis of infrared, Raman, electronic spectral analysis, and 1H, 13C NMR spectra. Additionally, it investigates the features of NBO properties. A study was done to investigate the electronic …
View article: Solvent-driven spectroscopic and quantum chemical evaluation of 2-[(trimethylsilyl) ethynyl]thiophene with molecular docking insights
Solvent-driven spectroscopic and quantum chemical evaluation of 2-[(trimethylsilyl) ethynyl]thiophene with molecular docking insights Open
View article: A Review on the Recent Advancements of Polymer-Modified Mesoporous Silica Nanoparticles for Drug Delivery Under Stimuli-Trigger
A Review on the Recent Advancements of Polymer-Modified Mesoporous Silica Nanoparticles for Drug Delivery Under Stimuli-Trigger Open
Mesoporous silica nanoparticles (MSNs) are gaining popularity in nanomedicine due to their large surface area, variable pore size, great biocompatibility, and chemical adaptability. In recent years, the combination of smart polymeric mater…
View article: Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone
Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone Open
The study investigated the structure, spectroscopy, and chemical reactivity of 2′,4′-dichloroacetophenone using DFT and Hartree-Fock (HF) methods. The B3LYP and LC DFT (CAM-B3LYP) methods were applied to a 6–311++G (d, p) basis set combina…
View article: Anti-inflammatory and antioxidant activity, toxicity prediction, computational investigation, and molecular docking studies of 2-thiophenecarbonitrile
Anti-inflammatory and antioxidant activity, toxicity prediction, computational investigation, and molecular docking studies of 2-thiophenecarbonitrile Open
Density Functional Theory (DFT) and Molecular docking are pivotal computational techniques in modern chemistry and drug design. This work investigates the electronic structure and reactivity of 2-thiophenecarbonitrile (2TCN) with an emphas…
View article: Synthesis of new 1,4-dihydropyridine derivative, anti-cancer, bacterial activity, molecular docking and adsorption, distribution, metabolism and excretion analysis
Synthesis of new 1,4-dihydropyridine derivative, anti-cancer, bacterial activity, molecular docking and adsorption, distribution, metabolism and excretion analysis Open
Aim: The amination and cyclization method developed a new strategy for designing and assembling new 1,4-dihydropyridine derivatives of compounds 3a-g and 4a-g.Methods & materials: Newly prepared pyridine compounds are more ec…
View article: Synthesis, solvent role, absorption and emission studies of cytosine derivative
Synthesis, solvent role, absorption and emission studies of cytosine derivative Open
The (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino) pyrimidin-2(1H)-one (C5NV) was synthesized from cytosine and 5-nitrovanilline by simple straightforward condensation reaction. The structural characteristics of the compound was de…
View article: Design, synthesis of new 4,5-dibenzylidene-9,10-diphenyl-1,2,7,8,9,10 hexahydroacridine-3,6-dione derivatives using extract of Vitexnegundo: Cytotoxic activity & molecular docking study
Design, synthesis of new 4,5-dibenzylidene-9,10-diphenyl-1,2,7,8,9,10 hexahydroacridine-3,6-dione derivatives using extract of Vitexnegundo: Cytotoxic activity & molecular docking study Open
Among phytochemical and pharmaceutical investigations, the green production of silver nanoparticles has emerged as the crown jewel of this investigation. The production of acridinedione substances is greatly aided by the high catalytic act…
View article: CCDC 2302267: Experimental Crystal Structure Determination
CCDC 2302267: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Fluorescence property and solvent effect on m-bromosalicylaldehyde derivative; insights from synthesis, characterization, antimicrobial activity and computational studies
Fluorescence property and solvent effect on m-bromosalicylaldehyde derivative; insights from synthesis, characterization, antimicrobial activity and computational studies Open
The Schiff base was synthesized using the m-bromosalicylaldehyde and ethylenediamine in 1:1 mole ratio. Using the infrared, UV, fluorescence and 1H-13CNMR spectral analysis the m-bromosalicylaldehyde derivative structure was confirmed. Usi…
View article: Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib
Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib Open
The titled compound TA structure was optimized in B3LYP/cc-pVDZ basis set using Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 kcal/mol, which is confirmed by LP(1)-C19 to antibonding π*(C13-C1…
View article: Absorption studies on serotonin neurotransmitter with the platinum metal cluster using the gas phase and different solvents, topological and non-covalent interaction: A DFT approach
Absorption studies on serotonin neurotransmitter with the platinum metal cluster using the gas phase and different solvents, topological and non-covalent interaction: A DFT approach Open
The absorption studies on serotonin (STO) and platinum metal clusters were investigated. The STO-Pt3 (gas phase) cluster has the maximum adsorption energy, whereas the water medium has the lowest. The gas phase STO-Pt3 absorption energy is…
View article: CCDC 2126354: Experimental Crystal Structure Determination
CCDC 2126354: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Crystal structure, Hirshfeld surface analysis, and computational study of tin (IV) complex: Insights from spectroscopic, anticancer and cytotoxic properties
Crystal structure, Hirshfeld surface analysis, and computational study of tin (IV) complex: Insights from spectroscopic, anticancer and cytotoxic properties Open
The complex di(p-methylbenzyl) (dibromo)(4,7-diphenyl-1,10-phenanthroline) tin (IV) complex (B1) was synthesized and characterized. For the theoretical investigation, we used DFT. With the help of the Multiwfn software package, topological…
View article: Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties
Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties Open
The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (D…
View article: Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile
Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile Open
Initially, we have done the conformational analysis, total of 564 confirmations were available, we noted highest energy value is 56.499 and the ring energy is 67.982. After getting conformational analysis results, we choose the highest ene…
View article: Solid state synthesis of a fluorescent Schiff base (E)-1-(perfluorophenyl)-N-(o-toly)methanimine followed by computational, quantum mechanical and molecular docking studies
Solid state synthesis of a fluorescent Schiff base (E)-1-(perfluorophenyl)-N-(o-toly)methanimine followed by computational, quantum mechanical and molecular docking studies Open
The compound was synthesized and characterized with Infrared, UV, and NMR studies. The present work is theoretically investigated using WB97XD/aug-cc-pVTZ basis set. The DFT was used to define the molecular structure and geometry of the co…
View article: Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), Wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile
Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), Wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile Open
View article: Photoluminescence Property and Solvation Studies on (E)-N-(Pyrimidin-2yl)-4- ((3,4,5-Trimethoxy Benzylidede) Amino) Benzene Sulfonamide; Synthesis, Structural, Topological Analysis, Antimicrobial Activity and Molecular Docking Studies
Photoluminescence Property and Solvation Studies on (E)-N-(Pyrimidin-2yl)-4- ((3,4,5-Trimethoxy Benzylidede) Amino) Benzene Sulfonamide; Synthesis, Structural, Topological Analysis, Antimicrobial Activity and Molecular Docking Studies Open
View article: Local Energy Decomposition Analysis of (E)-4-((4-Chlorobenzylidene) Amino) Benzene Sulfonamide Using Domain-Based Local Pair Natural Orbital Coupled Cluster Study
Local Energy Decomposition Analysis of (E)-4-((4-Chlorobenzylidene) Amino) Benzene Sulfonamide Using Domain-Based Local Pair Natural Orbital Coupled Cluster Study Open
View article: CCDC 2126973: Experimental Crystal Structure Determination
CCDC 2126973: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae
Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae Open
The compound C1 from marine algae was isolated and characterized by FTIR, FT‐Raman and UV‐Vis, with compared to experimental and simulated methods. The compound optimized with DFT method with the WB97XD and 6‐311 + G(2d,p) basis set level.…
View article: Synthesis, Spectral analysis, XRD, Hirshfeld surface analysis, DFT studies and Anticancer activities of di( <i>o</i>-chlorobenzyl)(dichloro)(1,10-phenanthroline)tin(IV) complex
Synthesis, Spectral analysis, XRD, Hirshfeld surface analysis, DFT studies and Anticancer activities of di( <i>o</i>-chlorobenzyl)(dichloro)(1,10-phenanthroline)tin(IV) complex Open
View article: Synthesis, Spectral analysis, XRD, Hirshfeld surface analysis, DFT studies and Anticancer activities of di(o-chlorobenzyl)(dichloro)(1,10-phenanthroline)tin(IV) complex
Synthesis, Spectral analysis, XRD, Hirshfeld surface analysis, DFT studies and Anticancer activities of di(o-chlorobenzyl)(dichloro)(1,10-phenanthroline)tin(IV) complex Open
View article: Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide
Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide Open
View article: Crystal structure and Hirshfeld surface analysis of ethyl (<i>E</i>)-4-[(4-hydroxy-3-methoxy-5-nitrobenzylidene)amino]benzoate
Crystal structure and Hirshfeld surface analysis of ethyl (<i>E</i>)-4-[(4-hydroxy-3-methoxy-5-nitrobenzylidene)amino]benzoate Open
The title Schiff base compound, C 17 H 16 N 2 O 6 , has an E configuration with respect to the C=N bond, with a dihedral angle between the two benzene rings of 31.90 (12)°. There is an intramolecular O—H...O nitro hydrogen bond present for…