Sharif Digital Repository

Oxidative desulfurization (ODS) is one of the desulfurization processes that posseses several important advantages such as mild operating conditions. In the present work, oxidative desulfurization of kerosene with a total sulfur content of 2335 ppm and gas oil with a total sulfur content of 7990 ppm were carefully investigated. By evaluation of different oxidation systems, the hydrogen peroxide-formic acid system was selected for the oxidation of sulfur-containing compounds of the light fuel oils. The effects of main operating parameters of the oxidation system including temperature, hydrogen peroxide to sulfur molar ratio (O/S), and formic acid to sulfur molar ratio (Acid/S) on the... 

Since the first observed case in December 2019, millions of people have been infected by Coronavirus disease 2019 (COVID-¬19), which is caused by severe acute respiratory syndrome coronavirus 2 (SARS¬-CoV-¬2). Located on the viral membrane, trimeric spike glycoprotein is one of the most crucial parts of the virus’ structure as it is responsible for the attachment and entry of the virus to host cells. The spike glycoprotein undergoes hinge-like conformational movements and its receptor¬binding domains (RBD) can be in either an accessible (up) state or an inaccessible (down) state to the host cell receptors, such as ACE2. Having performed Molecular Dynamics Simulations and Targeted Molecular... 

In this thesis, functionalized Fe3O4 nanoparticles have been utilized as a support for immobilization of homogeneous catalysts. The catalytic activity of the supported heterogeneous nanocatalysts was investigated in hydrocarbon and sulfide oxidation reactions. In the first part of this research, imidazole functionalized Fe3O4 nanoparticles (Fe3O4@SiO2-Im) were used as a support to anchor manganese porphyrin complex, [MnT(4-OMeP)P]OAc; via axial ligation. Catalytic application of the immobilized manganese porphyrin was studied in oxidation of alkenes and sulfides. To find suitable reaction conditions, the effect of different parameters such as solvent and temperature on immobilization process... 

In order to obtain more insight into the enzymatic oxygen-atom-transfer (OAT) process and elucidate the relation between the structure and function of the synthetic model complexes, new molybdenum and tungsten complexes containing different chelating ligands were systematically prepared and investigated. Herein, the cis-dioxo-molybdenum(VI) complexes with new aromatic dithiolene ligands, formulated as [MoO2(2,3ppdt)2]NR4 and [MoO2(3,4ppdt)2]NR4, (2,3ppdt= pyrido-2,3-pyrazine-2,3-dithiolato, 3,4ppdt= pyrido-3,4-pyrazine-2,3-dithiol and R= Et or Bu) were prepared and investigated by elemental analysis, IR, 1H NMR and UV-Vis spectroscopic methods. An OAT reaction of [MoO2(2,3ppdt)2]2– with PPh3... 

In this thesis, heterogenous catalysts based on magnetic nanoparticles were synthesized. In these catalysts, magnetic nanoparticles were coated with defferent fuctional groups to produce a catalyst with magnetic properties which is easily separated from the reaction medium. The structure of synthesized catalyst was characterized using techniques such as transmission electron microscopy (TEM), scanning electron microscope (SEM), Fourier transform infrared spectroscopy (FTIR), and CHNS elemental analysis. Easy preparation, low cost, biodegradability and high thermal stability are advantages of these catalysts. At the end, the catalytic properties of resulted catalysts were investigated in many... 

In this project a new dioxovanadium (V) complex of Schiff base ligand N`-[1-(2-hydroxynaphthyl)methylene]-2-hydroxy benzohydrazide was synthesized and fully characterized. This complex is a pentacoordinate one in which the dioxo groups are in cis form. For synthesis of this complex, first, the intermediate compound 2-hydroxy benzohydrazide was synthesized from hydrazine and methyl salicylate and condensed with 2-hydroxynaphthaldehyde to give the Schiff base ligand (H2NBD). Then from reaction of ligand and ammonium vanadate in DMF in 65 ̊C, the NH4[VO2(NBD)] was prepared. This complex was fully characterized by UV, NMR and IR spectroscopies and it’s application as catalyst in sulfoxidation... 

Ternary copper (II) complexes having heterocyclic bases and α-amino acid salicylaldiminates
as models for the type-2 sites in copper oxidases are of great biological importance. Considerable attention has given to mixed ligand complexes due to their antitumore, antimicrobial , inflammatpry , ascorbate oxidase (AO) and dopamine β-hydroxylase(DβH) and radio- imaging properties. With this in mind, new copper (II) complexes including amino acid Schiff base and heterocyclic bases (1,10 phenanthroline and 2, 2 biprydine ) have been synthesized, investigated and characterized by IR, UV-Vis and CHN. In the case of amino acid Schiff-base complexes, the tridentate ONO Schiff base ligand... 

In this study new manganese(III) complexes of phox [Mn(phox)2(MeOH)2](ClO4), (phox= 2-(2` hydroxyphenyl)-5,6-dihydro-1,3-oxazine) have been synthesized and characterized with CHN,NMR and IR.The six-membered bidentate (N,O) oxazine ligand have been widely used throughout organometallic and inorganic chemistry, and are particularly important in homogeneous catalysis. The presence of N and O donor sites in oxazines may modify significantly the ligand roles for the variation of steric and electronic properties. Therefore, such systems are worth exploring for new catalytic uses . Catalytic oxidation reactions provide excellent alternatives for the use of stoichiometric reagents like urea... 

This thesis is divided into two parts: In part I, which is theoretical part, we were looking for a computational method which is extensively comparable with experimental results to determine pKa of wide variety of organic compounds. The pKa is an important property in many sciences such as chemistry, biology, and material science, since inclination of a compound to donate or accept a proton is fundamental to understanding many chemical and biochemical processes. Experimentally determined pKa values are not always available from literature sources and often estimated values are employed in their place. It is useful, therefore, to have reliable and accurate means of calculating relative and/or... 

In the first section of the present thesis, a number of novel heterocycles were prepared; they include spirodihydropyridine, spiroindoline-2-thion, and pyrrolopyrimidines. The major advantages of the current investigation encompass high yields, short reaction times, mild reaction conditions and feasibility and low-cost materials. In the second section of this thesis, heterogeneous catalysts based on magnetic nanoparticles coated with organosilanes were synthesized. These catalysts were synthesized by hydrolysis of tetraethyl organosilanes and other organosilicons such as 3-aminopropyl triethoxy silane. The synthesized scaffolds were used to stabilize precious metals as Pd and Cu. The... 

Aerobic oxidation plays important role in industrial processes and pollutant remediation. The catalysts accelerating oxidation reaction rate are included thermal (typical) catalysts such as Pt or Au on oxide supports and photocatalysts such as TiO2 or ZnO. Although well-studied Au/TiO2 system have been under deep
investigations but Au/ZnO system have less investigated because Au/ZnO has low activity relative to Au/ZnO. Gold nanoparticles supported on ZnO nanostructures were prepared through a simple chemical-thermal method and characterized by SEM, TEM, XRD, BET and photo luminescence (PL) spectroscopy. Effect of
annealing temperature on catalytic activity of these Au/ZnO... 

Azo dyes that are the most common dyes in textile industries, are toxic and stable complex compounds. Release of this dyes in environment disturb the ecosystem and endanger human health. So selection of an appropriate method for treatment of them is a sensitive work. photocatalytic degradation is one of the best promising methods because of its perfect mineralization, middle condition and lack of creating the secondary pollutant. In this research CuO/CNT nanocomposite was synthesized and used as a photocatalyst. The surface features of CuO/CNT were surveyed by using Fourier transform infrared(FTIR), X-ray diffraction (XRD) and Scanning electron microscopy (SEM). Photocatalytic efficiency of... 

This research tries to simulate the conditions of nanosized TiO2 powder production from pure commercial precursors, to produce nanosized TiO2 powder by leaching kahnouj ilmenite concentrate. For this purpose, the ilmenite concentrate was first oxidized to study the kinetics and optimization of oxidation process before leaching. Then the effect of pre-oxidation on the iron and titanium leaching efficiency was studied. Then the reductive leaching of concentrate using zinc and iron powders as reducing agent for Fe (III) to Fe (II) reaction was studied. The effect of reducing agent as well as oxidation and reduction on the leaching efficiency was studied. At the next step the optimum conditions... 

The microstructure and wear performance of WC/Cu-Zn-Ni composite surface coating has been investigated using a combination of microscopy, hardness, and wear testing. The oxidation behavior of tungsten carbide hard metal in the temperature range between 600 and 900 ◦C was also researched. The oxidation mass gain of WC correlated almost directly with temperature as well as time. The particle of hard metal is surrounded by the α Cu+β Zn phase in the surface coating. The size of hard metal is almost unchanged from its original one. There exists an inter-diffusion zone at the interface of the hard metals and Cu-based matrix. The wear volume of the WC/Cu-Zn-Ni composite surface coatings increased... 

In the first work, a novel voltammetric biosensor basedon TiO2-nafion-carbon nanoparticles modified glassy carbon electrode (TiO2/N/CNP/GCE) was developed for the determination of DBA. The electrochemical performance of the modified electrode was investigated by means of cyclic voltammetry (CV), different pulse voltammetry (DPV) and electrochemical impedance spectroscopy (EIS) techniques. Characterization of the surface morphology and properties of TiO2/N/CNP was carried out by scanning electron microscopy (SEM) and atomic force microscopy (AFM). Effective experimental variables, such as scan rate, pH of the supporting electrolyte, drop size of the cast modifier suspension and accumulation... 

In first part Mesoporous silica (SBA-15) was synthesized by template synthesis method and the surface of SBA-15 was functionalized with 3-glycidoxypropyltrimethoxysilane and 5-Phenyl-1H-tetrazole. Palladium nanoparticles were immobilized on the aforementioned mesoporous support. Characterization of catalyst regarding to its structure, morphology and other parameters was investigated by physiochemical analysis such as XRD, SEM, TEM, and TGA. This heterogeneous catalyst has high capability in reduction of nitrobenzenes and selective oxidation of primary alcohols which respectively gain aminoarenes and benzaldehydes in high yields. Reduction and oxidation reactions are done in water as a green... 

Membrane bioreactor (MBR) is a combination of conventional activated sludge (CAS) and membrane filtration which owing to its advantages such as high quality effluent and low excess sludge production, has gained increasing application in wastewater treatment. The major drawback of a MBR is the membrane fouling that reduces the permeate flux, which in turn increases the overall operational costs due to high energy requirements. In existing study, the combination of sludge oxidation and coagulation/flocculation addition was investigated for mitigation of membrane fouling in a membrane bioreactor. Oxidation can facilitate sludge flocculation and hence improve the properties of mixed liquor. The... 

Oxidation reactions in organic chemistry were applied as one of the most important methods to change the functional groups to desired one. Oxidation of alcohols to aldehydes or oxidative coupling of thiols to disulfids is two well-known examples of these conversions. The mention reactions are using commonly because of availability and simple synthesis of the alcohols and thiols. Recently the application of immobilized reagents in solid surfaces is increased because of environmental advantages.
In this study, The 1,4-diazabicyclo[2.2.2] octane (DABCO) tribromide was immobilized on two different supports by employing 3-chloropropyltrimethoxy silane: Silica Support (SS), and Nanoparticles... 

Transient liquid phase bonding of AISI 304 was carried out in a vaccum furnace using a Ni-based interlayer. The effect of bonding time on microstructure and mechanical properties of joints at temperature of 1150 ⁰C was investigated. The results showed that isothermal solidification was completed within 20 min and eutectic phase disappeared across the joint region. The joints with complete isothermal solidification were homogenised for 180 min at temperature of 950 ⁰C. The results of shear test showed that the average shear strength of homogenised samples was about 83% thet of the base metal at the same heat treatment cycle. Corrosion behavior of the TLP bonded and base metal was studied at... 

Polyethylene is one of the most widely used polymers for the production of drinking water pipes. The presence of chlorine-based disinfectants in drinking water leads to long-term chemical destruction of pipes and sometimes reduces the life of pipes by half. Therefore, it is very important to investigate various factors affecting the chemical resistance of polyethylene pipes. The crystalline microstructure of the substance is affected by the average molecular weight, type and distribution comonomer on the chain, is one of the important and influential factors on the chemical resistance of these species against chlorine dioxide as a disinfectant. In this research, the chemical resistance of...