Sharif Digital Repository

In the first part, two copper(I) complexes were synthesized as additive products of nitrogen-donor, phosphine and stibine ligands and copper(I) iodide, and in the second part, the triple-core copper(I) complex was synthesized with a phosphine ligand. The synthesized complexes were identified by FT-IR, 1H-NMR, 31P-NMR spectroscopy and the structure of these complexes was investigated using single crystal X-ray diffraction. In addition, the possibility of Cuprophilic interactions using structural parameters, And theoretical studies were reviewed. On the other hand, molecular structure determination allowed us to fully investigate the intramolecular and intermolecular interactions of the... 

Rhenium(I) tricarbonyl complexes with NN-donor ligands display promising properties for potential applications as molecular catalysts for the reduction of carbon dioxide and as biocompatible pro-drugs for the controlled release of carbon monoxide. In this context the diimine type ligands are one of the most widely used bidentate chelating moieties. In this work, several [Re(CO)3(DAB)X] complexes were prepared in a standard manner by replacement of two cis CO groups in the starting bromo- or chloro-pentacarbonylrhenium complexes with 1,4-diazabutadiene (DAB) ligands. Their pseudo-octahedral facial structures were established using FT-IR, 13C-NMR and 1H-NMR and confirmed by X-ray... 

Two new dioxomolybdenum(VI) complexes have been synthesized by the reaction of N,N'-bis(5-chlorosalicylidene)-2,2'-dimethyl-1,3-propanediamine and N,N'-bis(5-bromosalicylidene)-2,2'-dimethyl-1,3-propanediamine as Schiff base ligands with [Mo(O)2(acac)2] in methanolic solution.and their electronic structures have been investigaged theoretically. The Schiff base ligands H2L1 and H2L2 were prepared by reaction of 5-Chlorosalicylaldehyde and 5-Bromosalicylaldehyde with 2,2'-dimethyl-1,3-propanediamine, respectively. The result of these reactions, was two complexes of Mo(O)2L1 and Mo(O)2L2 .The compounds were characterized by elemental analyses (CHN), and 1HNMR and IR spectroscopic techniques.... 

In this research, four N2O2–azacrown macrocyclic ligands with naphthalene pendant arms (L1-L4) were synthesized using direct synthesis. The products were characterized applying 1H and 13C {1H} NMR spectroscopy, IR and Mass spectrometry. Interaction of these ligands with [60]fullerene and Cu(II) were monitored respectively by fluorescent as well as UV-vis spectroscopy and applying Benesi-Hildebrand equation. These intercations were compared with N2O2 macrocyclic ligands in previous experiments in terms of their calculated association constants (Ka). According to our results, the presence of naphthalene pendant arm groups led to increase the interaction with [60]fullerene compared to the... 

Considerable effort has been directed in recent years towards the transition metal complex catalyzed oxidation of organic compounds. Herein the synthsis of the iron complex of bis(oxazoline) ligand as a novel catalyst is reported, and the catalytic activity of this complex in oxidation of sulfides is investigated. Bis(2-oxazolynil)methane as ligand is prepared by condensation of diethylmalonate with 2-aminoethanole in 1:2 molar ratio and finally corresponding complex is synthesized by the reaction between FeCl3.6H2O and Bis(2-Oxazolynil)methane in 1:1 molar ratio. The complex is characterized by using IR, UV-Vis, cyclic voltametery, conductometery and elemental analysis data. Moreover,... 

In our previous work in this laboratory, macrocycle containingO_2 N_2 and O_2 N_3- donor set with various ring size were synthesized. The intraction of macrocyles with [60]fullerene were determined. In this research, we synthesized 22-membered aza-crown macrocycle ligand containing O_4 N_2- donor set and characterized by NMRspectroscopy. The intraction of macrocycle with [60]fullerene were also investigated by UV-Visible spectroscopy. The formation constant was determined applying Benesi--Hildebrand equation. The result has been showed that O_4 N_2 macrocyle had better complexation with [60]fullerene in comparision of O_2 N_3 and O_2 N_2 donor sets. Then, the interaction of O_4 N_2 with... 

In the first project, we have described the preparation of quadruply linked naphthalimide compounds 3-6. These compounds showed weak and strong excimeric emissions in solid and solution states, respectively. The experimental and theoretical results showed that the adjacent naphthalimide rings were oriented in solution so that intramolecular interchromophoric interactions enhanced the quantum yield efficiencies. However, although the strong intramolecular π and solute-solvent interactions in solution were replaced by n→π*, inter- and intramolecular π-interactions in the solid state, the naphthalimide units were aligned so that the quantum yield efficiencies were diminished. Also, a rise in... 

In this project, multi-nucleated clusters of copper (I)-gold (I) and silver (I)-gold (I) were synthesized. Initially, two tetranuclear Au2Cu2 cluster complexes [Au2Cu2(μ-(PPh2)2py)2(μ-OH)](PF6)3, and [Au2Cu2Cl2(μ-(PPh2)2 py)2](OTf)2, have been prepared by the reactions of precursor complexes [Au2(μ-(PPh2)2py)2](OTf)2, and [Cu2(μ-(PPh2)2py)2(μ-SMe2)(OTf)2], with [Cu(NCCH3)4]PF6 and AuCl(SMe2), respectively. The crystal structures of two clusters were determined by X-ray crystallography, indicating a butterfly-shaped Au2Cu2 metal core for the first and a planar-shaped Au2Cu2 metal core for second cluster. In the first cluster, the Cu atoms occupy the edge-sharing bond, while in the second... 

In our previous work, we have been undertake complexion of new amino phenolic ligand with Fe(III) and Co(II) in order to synthesis LSCF - and LSF - type perovskite inorganic membranes. In this study, the interactions between Co(II) and Fe(III) cations and the mentioned ligands were investigated their by cyclic voltammetry technique. In aqueous solution, it was found that chelate ring size has more prominent effect on the ligand-metal interaction than the related amino acid substitution. Accordingly, the amino phenol substituted... 

The aim of this study is to mimic water oxidizing complex to find new materials and also to understand their rules in this matter. To achieve this, manganese complexes containing 2,4,6-tris (2-pyridyl)-1,3,5-Triazine, 1,10-phenanthroline, 1,10-bipyridine, Schiff base, amino acids, 2,6-pyridinedicarboxylic acid, 2-pyridinecarboxylic acid have been synthesized and characterized by elemental analysis, IR, EPR, ESI-MS, electronic absorption spectroscopy, electrochemistry, X-ray diffraction and oxygen evolution in presence of oxone and Ce(IV). It is shown that the reaction between Mn(II) complexes containing 2,4,6-tris¬(2-pyridyl)-1,3,5-Triazine, 1,10-phenanthroline, 1,10-bipyridine,... 

In recent years, much attention has been focused on quantum dot films due to their high amount of surface area and their size-dependant band-gap tenability. However, high surface area results in increase in energy traps in case of insufficient surface passivation. In this research, PbS colloidal quantum dots were synthesized via hot injection route having the size of 3 nm approximately. Then cationic doping with Zn, Ca and Cd and ligand exchange of long oleic acid with short organic mercaptopionic acid were done. Excitonic peak of these dots and photoluminescence peak appeard in wavelengths of 930 and 1100 nm respectively. Optimum film thickness was also determined as 300 nm. Quantum dot... 

In this study the azulene-based ligand 2-(2-pyridylazulene) has been prepared by the coupling reaction between 2-bromopyridine and 2-(2_(6methyl azulene)) -4,4,5,5 tetra methyl-1,3,2- dioxaborolane in the presence of Palladium catalyst, [PdCl2(PPh3)2] .This ligand completely characterized by one and two dimentional NMR spectroscopy and its structure determined using X-ray crystallography method. The reaction of this ligand with 0.5 equivalent of Copper (Ⅰ) or Gold (Ⅰ) metal precursors, [Cu(CH3CN)4]PF6 or [Au(SMe2)Cl] gave the mononuclear Copper (Ⅰ) complex, [Cu (2-(2-pyridyl)6-methylazulene)2]PF6, 1 or Gold (Ⅰ) complex, [Au(2-(2-pyridyl)6-methylazulene)2], 2 respectively. Complexes 1 and 2... 

Mesoporous silica nanoparticles have broad application in drud delivery systems due to their porous structure, functionalization, biocompatibility, high surface area and pore volume. Neverthless, pure mesoporous silica nanoparticles without functionality were not smart material and could not release drug in triggered and controlled manner. For this reason, using smart polymeric coating would be considered. Polymer shells also provide colloidal stability, improved blood circulation lifetime and reduced toxicity which are crucial for efficient in vivo drug delivery. Inflammatory and tumor tissue have low pH and high temperature as compared to health tissue. Therefore, using pH and... 

New dioxomolybdenum(VI) complex has been synthesized by reacting N-hydroxyphenyl-[5-(triphenylphosphonium)methyl]salicylideneamine chloride (PPh3-H2sap) as a water soluble ligand and [MoO2(acac)2] in ethanolic solution. The water soluble ligand (PPh3-H2sap) was prepared by reaction of 2-aminophenol with (3-formyl-4-hydroxybenzyl)triphenylphosphonium chloride as a water solublesalicylaldehyde derivative. The resulting complex with the formula [MoO2(PPh3-H2sap)(EtOH)] which contains an ethanol molecule in sixth site of coordination, was characterized by elemental analyses, 1H NMR,31P NMR, IR and UV-Vis spectroscopic studies. This complex was tested as a catalyst for the homogeneous... 

In this study, several new complexes of [Re(CO3)(DAB)X] (X= OTf, H2O) were synthesized. These complexes have a distorted octahedral arrangement, in which three carbonyl groups in facial geometry, a bidentate ligand of type 1,4- diazabutadiene (DAB) having different substitutions at the nitrogen position, and a trifluoromethanesulfonate ligand (OTf) or water, have been coordinated to the rhenium metal center. These complexes include [Re(CO)3(2,4-Me2DAB)(OTf)] (1), [Re(CO)3(2,4,6-Me3DAB)(H2O)]OTf (2), [Re(CO)3(2,6-isoDAB)(OTf)] (3) & [Re(CO)3(2,4-Me2DAB(Me))(H2O)]OTf (4). In order to characterize the geometric arrangement of these compounds, different kinds of spectroscopy methods include... 

By considering previous works undertaken in our laboratory on the interaction between O2N2 azacrown and [60]fullerene using UV-vis spectroscopy. It was found that the significant interaction occurs in less than one hour. Extending this time in this research, the reaction between [60]fullerene with 15 to 19 membered N2O2-azacrown macrocyclic ligands was investigated during ten days. The new compounds L1, L2 were synthesized and characterized applying HPLC, ESI-Mass, TG, DSC, IR as well as elemental analysis. The interaction of new compounds with Cu(II) and Ni(II) and Co(II) using UV-vis spectroscopy showed that L2 gave the highest Kb value of cations/(L1, L2). Besides, it was found that the... 

Protein-ligand binding affinity is extremely important for finding new candidates in drug discovery and computational biochemistry. One of the physical characteristics for protein ligand interactions has been dissociation constant (KD) which can be obtain experimentally. However, there have been tremendous efforts to predict KD using modeling and computational approaches for protein-ligand interactions. In this project, we have exploited Convolutional Neural Network (CNN) model based on KDeep design, PDBBind version 2016 refined set training data, and examining it with KDeep core set test data. In order to modify KDeep,instead of 24 rotations (0, 90, 180 and 270 degrees in selection of two... 

A new dioxomolybdenum(VI) complex, (Cis-[MoO2(L)])n, has been synthesized by reacting 4-bromo-2-((2-hydroxy-5-methylphenylimino)methyl)phenol as a ligand and [MoO2(acac)2] in methanolic solution. For characterization and structure determination of the synthesized complex, different techniques were performed such as elemental analyses, 1H NMR, IR, UV-Vis and X-ray crystallography. The complex was tested as a catalyst for the homogeneous epoxidation of olefins, using tert-butyl hydperoxide (TBHP) as an oxidant. The catalytic system showed high yield, selectivity and turnover number in olefin epoxidation reactions under atmospheric conditions. For example, when the molar ratio of catalyst,... 

Gold(I) complex of [Au2(μ-PAnP)Cl_2] (1) (PAnP = 9,10-bis(diphenylphosphino)anthracene) has been prepared from the reaction of AuCl(SMe2) with PAnP in a 2:1 molar ratio. The structure of 1 was determined using 1H NMR and 31P{1H} NMR spectroscopy in solution. The tetranuclear metallomacrocycle [Au4(μ-PAnP)2 (μ-4,4 AzoPy)2]OTf4 (2) (4,4 AzoPy = 4,4-Azopyridine) has been prepared from the reaction of complex 1 with AgOTf and 4,4-Azopyridine in a 1:2:1 molar ratio. The structure of 2 was characterized using X-ray crystallography in solid state, 1H NMR and 31P{1H} NMR spectroscopy, UV-Vis spectroscopy and photoluminescence spectroscopy in solution state. The 1 has bright green emission in solid...