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حسین توکل

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نشانی دفتر : اصفهان- دانشگاه صنعتی اصفهان- دانشکده شیمی ایمیل : h_tavakol@iut.ac.ir ; hosein_ta@yahoo.com تلفن : 03133913241 فکس : 03133913241 وب سایت : حسین توکل زمینه های تحقیقاتی : سنتز ترکیبات آلی با تاکید بر ترکیبات دارویی

سنتز و کاربرد کاتالیستی نانوساختارهای کربنی

بررسی نظری مکانیسم واکنشهای آلی

آخرین مقالات

Nitrogen‑modified graphene as a metal‑free carbocatalyst for the solvent‑free oxidative homo‑ and heterocoupling of amines

Developing a variation of 3D‐QSAR/MD method in drug design

Low-temperature preparation and photoelectrochemical properties of TiO2 nanotubes-graphene-CNT hybrid structure

A DFT Study on the Interaction of Doped Carbon Nanotubes with H2S, SO2 and Thiophene

Regioselective and solvent‑free arylation of β‑nitrostyrenes with mono‑ and dialkyl anilines

CuI-catalyzed, one-pot synthesis of 3-aminobenzofurans in deep eutectic solvents

Catalyst-Free Synthesis of Benzofuran Derivatives from Cascade Reactions between Nitroepoxides and Salicylaldehydes

One-Pot Synthesis of Hantzsch 1,4-Dihydropyridines by a Series of Iron Oxide Nanoparticles: Putative Synthetic TRPV6 Calcium Channel Blockers

Choline chloride‐urea deep eutectic solvent as an efficient media for the synthesis of propargylamines via organocuprate intermediate

Sulfur–doped Graphene as an Efficient Metal–free Carbocatalyst for the Synthesis of 1,5–Benzodiazepines Derivatives

Theoretical calculation of simple and doped CNTs with the potential adsorption of various ions for water desalination technologies

Conversion of β-Nitrostyrenes to Naphthofurans via a Cascade Reaction with α- and β-Naphthols

Synergism effect of first row transition metals in experimental and theoretical activity of NiM/rGO alloys at hydrogen evolution reaction in alkaline electrolyzer

AMBER Force Field Parameters for Cobalt-Containing Biological Systems: A Systematic Derivation Study

The synthesis of sulfur-doped carbon nanofibers using chemical vapor deposition on the nickel-ferrite catalyst and the gold decoration of the product for morphine sensing

Employing ONIOM calculations to investigate the abilities of simple and N, B, S-doped carbon nanotubes in sensing of carbon monoxide

Sulfur doped carbon porous as an efficient catalyst for sustainable energy processes

Preparation of gold-decorated simple and sulfur-doped carbon spheres for desulfurization of fuel

Oil removal from water using highly hydrophobic, ultralight carbon microspheres

Gold-decorated sulfur-doped carbon nanotubes as electrocatalyst in hydrogen evolution reaction

Synthesis of α-cyano hydroxylamine via three-component reactions and Computational mechanistic study

Synthesis of Si-Doped CNT and Its Catalytic Ability in Hydrogen Evolution Reaction

Immobilized Gelatin–λ–Carrageenan on Magnetite Nanoparticles as an Efficient Organocatalyst for Enantioselective Biginelli Reaction

DFT study on the mechanistic details of the hydrolysis of dicyan using acetaldehyde as the first organocatalyst

Antiproliferative activity of morpholine-based compounds on MCF-7 breast cancer, colon carcinoma C26 and normal fibroblast NIH-3T3 cell lines and study of their binding affinity to calfthymus-DNA and bovine serum albumin

Polysulfone-highly uniform activated carbon sphere Mixed-Matrix Membrane intended for efficient purification of dye wastewater

Synthesis Of di- and tri-substituted thiourea derivatives in water using choline chloride–urea catalyst

Mechanistic details for the reaction of methyl acrylate radical anion: a DFT study Reaction Kinetics,

High Catalytic Ability of Fe3O4/EDTA Magnetic Nanocatalyst in Comparison with Various Deep Eutectic Solvents for One-Pot Synthesis of 4H-Pyrans

A DFT study on the catalytic ability of aluminum doped graphene for the initial steps of the conversion of methanol to gasoline

Synthesis of highly uniform sulfur-doped carbon sphere using CVD method and its application for cationic dye removal in comparison with undoped product

Polystyrene bis[N-(2-pyridyl) sulfonamide] palladium(II): Synthesis, characterization as a catalyst for coupling reactions

Adsorption of CO2 on sodium iodide (NaI) n (n≤ 10) clusters: A density functional theory investigation

Synthesis of phosphorus doped carbon nanotubes using chemical vapor deposition

Synthesis of multi-walled phosphorus and sulfur co-doped CNTs

Synthesis of sulfur-doped carbon nanotubes from sulfur powder using chemical vapor deposition

Theoretical study of the possible mechanisms for the synthesis of dialkyl thiourea from dithiocarbamate

Synthesis of 14H‑dibenzo xanthene derivatives using choline chloride/tin(II) chloride deep eutectic solvent and Fe3O4/ƛ‑carrageenan/Zn(II)

Zinc cation supported on carrageenan magnetic nanoparticles: A novel, green and efficient catalytic system for one‐pot three component synthesis of quinoline derivatives

Theoretical investigation on the performance of simple and doped graphenes for the surface adsorption of various ions and water desalination

Preparation of choline chloride/urea deep eutectic solvent-modified magnetic nanoparticles for synthesis of various 2-amino-4H-pyran derivatives in water solution

Study of binding energies using DFT methods, vibrational frequencies and solvent effects in the interaction of silver ions with uracil tautomers

DFT, NBO and molecular docking studies of the adsorption of fluoxetine into and on the surface of simple and sulfur-doped carbon nanotubes

Study of noncovalent interactions of end-caped sulfur-doped carbon nanotubes using DFT, QTAIM, NBO and NCI calculations

The Substituent Effect on the Energy Profiles of Inter and Intramolecular Proton Transfers between Phosphine Oxide‐Phosphinous Acid Tautomers

One-pot synthesis of quinoline derivatives using choline chloride/tin (II) chloride deep eutectic solvent as a green catalyst

The synthesis of coumarin derivatives using choline chloride/zinc chloride as a deep eutectic solvent

A sulfur doped carbon nanotube as a potential catalyst for the oxygen reduction reaction

Molecular dynamics study of biodegradation of azo dyes via their interactions with AzrC azoreductase

A molecular dynamics investigation on the interaction properties of AzrC and its cofactor

A simple synthesis of sulfur-doped graphene using sulfur powder by chemical vapor deposition

Adsorption of molecular iodine on the surface of sulfur-doped carbon nanotubes: theoretical study on their interactions, sensor properties, and other applications

Study of Noncovalent Interactions of End-Caped Sulfur-Doped Carbon Nanotubes Using DFT, QTAIM, NBO and NCI Calculations

Deep Eutectic Solvent as a Recyclable Catalyst for Three-Component Synthesis of b-Amino Carbonyls

An Exceptional Functionalization of Doped Fullerene Observed via Theoretical Studies on the Interactions of Sulfur‐ Doped Fullerenes with Halogens and Halides

DFT, QTAIM, and NBO Study of Adsorption of Rare Gases into and on the Surface of Sulfur-Doped, Single-Wall Carbon Nanotubes

A DFT study of inter-and intramolecular proton transfer in 2-selenobarbituric acid tautomers

New mixed ligand palladium (II) complexes based on the antiepileptic drug sodium valproate and bioactive nitrogen-donor ligands: Synthesis, structural characterization, binding interactions with DNA and BSA, in vitro cytotoxicity studies and DFT calculati

Pyrazinamide drug interacting with Co (III) and Zn (II) metal ions based on 2, 2′-bipyridine and 1, 10-phenanthroline ligands: Synthesis, studies and crystal structure, DFT calculations and antibacterial assays

Molecular dynamics study of biodegradation of azo dyes via their interactions with AzrC azoreductase

Photocatalytic reduction of CO< sub> 2</sub> to CO by a dinuclear carbonyl polypyridyl rhenium (I) complex

Synthesis, FT-IR, NMR and DFT analysis of a new salophen based on diaminophenazine moiety

DFT, AIM, and NBO study of the interaction of simple and sulfur-doped graphenes with molecular halogens, CH3OH, CH3SH, H2O, and H2S

A DFT, AIM and NBO study of adsorption and chemical sensing of iodine by S-doped fullerenes

DFT, AIM, and NBO study of the interaction of simple and sulfur-doped graphenes with molecular halogens, CH3OH, CH3SH, H2O, and H2S

Syntheses, studies and crystal structure of new coordination polymers of mercury (II) with phenylcyanamide derivative ligands

Structural and theoretical studies of mono and di-insertion of symmetric alkynes into the Pd–C σ bond of cyclopalladated secondary ( tert-butyl and ethyl) benzylamines

A theoretical study of stabilities, reactivities and bonding properties of XKrOH (X= F, Cl, Br and I) as potential new krypton compounds using coupled cluster, MP2 and DFT calculations

Study of binding energies using DFT methods, vibrational frequencies and solvent effects in the interaction of silver ions with uracil tautomers

Selective gas sorption and electrochemical properties of a dicyanamide coordination polymer: Insight from experimental and theoretical study

Synthesis, spectral characterization and theoretical investigation of some new mercury four coordinated complexes

Coupled cluster, MP2, and DFT study of structures, stabilities, vibrations, and bonding properties of XXeOH (X= F, Cl, Br, and I)

Removing Cd2+ from water and wastewater by blowy sand; the effects of total hardness and pH

Barrierless Inter and Intramolecular Proton Transfer; A DFT Study of Tautomerism in Microsolvated and Protonated Systems

Synthesis, structural and theoretical studies of Pd (II) complexes containing an orthometallated C, C-chelating phosphorus ylide

DFT and MP2 Study of Low barrier Proton Transfer in Hydrazide Schiff Base Tautomers via Water Bridges and in the gas

DFT Study of Kinetic and Thermodynamic Parameters of Tautomerism in 4-acyl Pyrazolone

Tautomery scheme in 4-acyl pyrazolone

Hammett equation in the rate and equilibrium constant of keto-enol tautomerism

The Effect of Water on the Equilibrium and Rate Constant of Tautomerism in Hydroxamic Acids

Theoretical study of inter and intramolecular proton transfer in N-hydroxy amidines

tudy of Isomery Scheme in Acetyl Hydrazides by DFT Calculations

Theoretical study of some recently synthesized mercury and cadmium complexes with N, N-bis (3-(2nitrophenyl)propenaldehydene)-1, 2-phenylenediamine

Theoretical studies of some new synthesized four coordinated cadmium complexes

Theoretical study of some recently synthesized mercury complexes with a Schiff base ligand

A Theoretical Investigation Structure of Two Ionic Liquids (C6H5)3PH+[As2S3X]-, (X= Cl, I)

Computational Study of dynamic properties and level crossing in 2-(pyridin-2-yl) furan-3-ol

Quantum mechanical study of interaction between 1-methyl-2-thioxoimidazolidin-4-one and I2 in the gas phase

Computational study of inter and intramolecular proton transfer in amidrazones

DFT study of rate and equilibrium constants in tautomerism of organic structures

Ionic Liquids: Synthesis and Characterisation of Triphenylphosphonium pentachlorohalophosphate (C6H5)3PH+[PCl5X]-, (X=F, Cl, I) , (TPPPCHP)

Synthesis, spectroscopic, theoritical and electrochemical studies of some new Zn(II), Cu(I) complexes

Synthesis, spectral, theoretical and electrochemical studies of some new complexes ofmercury and cadmium with a new asymmetric Schiff base ligand

Synthesis, identification and theoretical study of some mercuric halide complexes

Synthesis, spectral and theoretical studies of some new complexes of Zinc halides

Synthesis, and identification of some mercuric azide and thiocyanate complexes

ynthesis, spectral and theoretical studies of some new zinc and cadmium complexes of a bidentate ligand

Study of tautomerism in azirine and related systems: DFT calculations in the gas phase and solvent

Synthesis, identification and theoretical study of some cadmium azides and thiocyanate complexes

Synthesis, characterization of two new phosphates ionic liquids

Computational Study of Thiohydroxamic Acids Tautomers

Investigation of Hydroxamic Acid Tautomers by DFT Method

Investigation of Tautomerism in Amidoximes by Theoretical Method

Study of undergraduate chemistry education in Iran 9th European Conference on Research in Chemical Education

Synthesis of α-hydroxy amino phosphonates from aldehydes

Preparation of hydrazones from one-pot reduction of ketohydrazones

Diastreoselective addition to SAMP hydrazones

Preparation of trisubstituted hydrazines from aldehydes

Preparation of various hydroxylamines in three component aminoreduction reaction

Direct conversion of epoxides to alpha substituted phosphonates and beta-hydroxy phosphonates in lithiumperchlorate/diethyl ether solution

One-pot reduction of aldimines in LPDE 5M

Synthesis of α-Cyanohydroxylamines from Aldehydes

Preparation of secondary amines from one-pot reduction of ketimines

Multicomponent Additions to C=N Double Bond in Lithium Perchlorate

Addition of Allyl Tributyl Stananne to Oxime Ethers: Synthesis of Homoallylic Hydroxylamines

Synthesis of β- (N- Hydroxy Amino) Esters from Aldehydes

One-Pot Synthesis of Substituted Hydroxylamines Using LPDE 5M

Regioselectivity in Addition to Alkylpropionates

Study of Substituent Effects in Phenyl Carbene and Rearrangement Products Via Ab-initio Calculations

Reaction of 2-Acetylpyrole with Acetylenic Esters in Presence of Phosphorous Nucleophiles

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