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Welcome to Professor Hossein Tavakol

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Office : Department of Chemistry, Isfahan University of Technology, Isfahan, Iran Email : h_tavakol@iut.ac.ir ; hosseintavakol@gmail.com ; hosein_ta@yahoo.com Phone : +98 313 3913241 Fax : +98 313 3913241 Web Site : Professor Hossein Tavakol

One empty PhD candidate vacancy for admission without examination for fall 2024 semster (https://evp.iut.ac.ir/fa/talent/Admission)

Research Fields : Organic synthesis, by focus of including pharmaceutically active compounds

Synthesis and functionalization of carbon nanostructure and their applications as adsorbent, sensor, and catalyst

Theoretical study of reaction mechanisms and catalytic processes

Recent Publications

Solvent-Free Synthesis of alpha-Cyanophosphonates from beta-Nitrostyrenes by Using a Deep-Eutectic Solvent Catalyst

Electrochemical co-deposition of cobalt and graphene, produced from recycled polypropylene, on TiO2 nanotube as a new catalyst for photoelectrochemical water splitting

The theoretical study of electron-induced trimerization of acrylic acid anion radical in the gas phase

MP2, DFT, and IQA study of substituent effect on the structure, stability, and bonding properties of CX2 singlet and triplet carbenes and related carbenoids

Employing nano-SnFe2O4 in the synthesis of arylbenzimidazoles, the computational study of the reaction mechanism, and examining the products as putative human transmembrane protein activators

Gold(i)-catalyzed cycloisomerization of alcohol or amine tethered-vinylidenecyclopropanes providing access to morpholine, piperazine or oxazepane derivatives: a carbene versus non-carbene process

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

Synthesis of 14H-dibenzoxanthenes in green media using Sn (II)/nano silica as an efficient catalyst

Synthesis of Ag/CoFe2O4 magnetic aerogel for catalytic reduction of nitroaromatics

Phosphorous‐modified Porous Carbon Supported Nickel Nanoparticles as a Catalyst for the Reduction of Nitroaromatics in Water

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

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

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

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

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

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

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

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

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

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

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

Oil removal from water using highly hydrophobic, ultralight carbon microspheres

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

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

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

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

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

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

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

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

Synthesis of phosphorus doped carbon nanotubes using chemical vapor deposition

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

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

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 Binding Energies using DFT methods, Vibrational Frequencies and Solvent Effects in the Interaction of Silver ions with Uracil Tautomers

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

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

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

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

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

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

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

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

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 calculatio

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

Palladium complexes with 3-phenylpropylamine ligands: synthesis, structures, theoretical studies and application in the aerobic oxidation of alcohols as heterogeneous catalysts

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

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

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

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

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

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

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

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

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

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

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

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

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

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

DFT, AIM, and NBO analyses of 1-methyl-2-thioxoimidazolidin-4-one tautomers and their complexes with iodine

DFT and MP2 Study of Isomery Scheme in Formazan and Intermolecular and Intramolecular Proton Transfer Between Its Tautomers

Tautomerism, dynamic properties and level crossing in 2-(pyridin-2-yl) furan-3-ol by density functional theory and natural bond orbital analysis

Computational Study of Dynamic Motions and Possibility of Crossing between Surfaces in 3-Hydroxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-one

Possibility of non-adiabatic level crossing by DFT study of tautomerism and potential energy surfaces in of 3-hydroxy-5-(pyrimidin-2-yl)-2H-pyrrol-2-one and its tautomer

Kinetic and thermodynamic study of inter and intramolecular proton transfer in N'-acetyl formohydrazide tautomers

FT-IR Vibrational Spectra, NMR and Molecular Structure Investigation of Oxycodone and Naltrexone: A Combined Experimental and Theoretical Study

Free energy relationships via tautomerism in para-acetophenone derivatives

DFT Study of Simple and Water-assisted Tautomerism in Amidrazones

Synthesis, spectroscopic and thermal studies of some IIB group complexes with a new N2-Schiff base ligand

Synthesis and computational study of phosphorus ionic liquids

DFT study of 1,3- and 1,5- simple and water-assisted tautomerism of 1,3-oxazine-4,6-diones and 1,3-thiazine-4,6-diones

DFT study of N'-acetyl formohydrazide isomers

DFT Study of Tautomerism in Azirine and Related Systems

Synthesis and characterization of two new halo complexes of iodine: (C4H9)4N[I2Br]- and (C4H9)4N[I2Cl]- and theoretical calculations of their structures

Computational Study of Simple and Water-assisted Tautomerism of Hydroxamic Acids

Regioselective α- and β-Addition to Alkyl Propiolates: Experimental and Theoretical Study

Computational Study of Thiohydroxamic Acids Tautomers

Theoretical Investigation of Tautomerism in N-Hydroxy Amidines

New Aluminum-based Ionic liquids: Synthesis, Characterization, and Theoretical Study

Synthesis and Characterization of Two New Fluoroplumbate(II) Complexes: Tetrabutylammonium Fluorodihaloplumbate , (But)4N[PbX2F] (X = Cl, I)

Chemoselective Addition of Organomethalic Reagents to Oxime ethers in One-Pot, Three Component Reactions

One-pot Synthesis of Secondary Amines and Trisubstituted Hydrazines from Ketones

A General One-Pot, Three-Component Mono-N-Alkylation of Amines and Amine Derivatives in Lithium Perchlorate/Diethyl Ether Solution (5.0 M)

One-pot Synthesis of a-Substituted Hydroxylamine Derivatives from Aldehydes Using Lithium Perchlorate/ Diethyl Ether (5.0 M) as a Catalyst

One-Pot Synthesis of N-Hydroxy α-Amino Phosphnates from Aldehydes Using Lithium Perchlorate/ Diethyl Ether as a Catalyst

Professor Hossein Tavakol |

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