Sharif Digital Repository

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... 

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... 

In order to increase the mechanical properties and resistance of hydrogels to external damage, for their wide application in tissue engineering and medicine, self-healing two-grid hydrogels are used. Two-grid hydrogels with physical lattice have more advantages than two-grid hydrogels with chemical lattice because they have reversible and dynamic bonds, which in addition to increasing mechanical properties, also have self-healing properties. In order to achieve high mechanical properties, gelatin-based double-grid hydrogels with hydrogen bonding and metal-ligand interaction are designed. In the present paper, two-grid hydrogels consisting of gelatin network and other network of sodium... 

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... 

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... 

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 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... 

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... 

Drug-target binding affinity prediction is one of the most important and vital part of drug discovery. The computational methods to predict binfing affinity is a standing challenge in drug discovery. State-of-the-art models are usually based on supervised machine learning with known label information. It is expensive and time-consuming to collect labeled data. This thesis proposes a semi-supervised model based on convolutional GAN (Generative adversarial networks). The model consists of two Gans and Two CNN blocks for feature extraction and fully connected layers for prediction. Gan can learn protein and drug features from unlabeled data. We evaluate the performance of our method using four... 

In this treatise, the effect of type of macrocycle ring on the final structure of the complexes which made from them was investigated. For this purpose, by changing the 15-membered benzylic macrocycle with two pyridine pendant arms (2p), which was studied in our previous experiments (the effect of the position of the nitrogen atom of the pyridine ring in the side arm and the type of metal ion in the geometry of its complexes), two new macrocycles by adding a naphthalene rings instead of benzylic ringsin in 2p and increasing the ring size from 15 to 17 members, Lpy-naph and Lpy-benz were symthesized respectively. The molecular formula and structure of Lpy-naph and Lpy-benz were confirmed by... 

Platinum(II) complex [Pt(Carb-PPh2)Cl] (1) (Carb-PPh2 = 1,8-bis(phosphino)-3,6-di-tert-butyl carbazole) was synthesized from the reaction of K2[PtCl4] salt with PNP carbazole-based pincer ligand, 1,8-bis(phosphino)-3,6-di-tert-butyl carbazole (c) and LiHMDS in a 1:2:1.1 molar ratio. The structure of 1 was characterized by X-ray crystallography in solid state, NMR spectroscopy, UV-Vis spectroscopy, and photoluminescence spectroscopy in solution state. Platinum(II) complex [Pt(Carb-PPh2)(C≡CPh)] (2) was prepared from the reaction of complex 1 with phenylacetylene with a 3:1 molar ratio in the presence of CuI as a catalyst and triethylamine. Complex 2 was identified by NMR spectroscopy, UV-Vis... 

By considering previous experiments undertaken in our laboratory on O2Nx (x=2,3) azacrown complexes with [60]fullerene, it was found that factors such as the macroring size, type and number of the donors groups in these macrocyclic ligands had significant effects on their selectivity towards [60]fullerene complexation. In this research, three N2O2N–azacrown macrocyclic ligand having uniform distribution of nitrogen atoms in macroring was synthesized using direct synthesis and high dilution method. The products were characterized applying 1H and 13C NMR spectroscopy as well as elemental analysis. Interaction of these ligands with [60]fullerene and Cu(II) were monitored by UV-vis spectroscopy... 

A set of azacrown macrocyclic ligands bearing pyridine moiety (bp, 1p, 2p) were synthesized and characterized by single-crystal X-ray diffraction (SCXRD), elemental analysis, FT-IR, 1H and 13C NMR methods. The complexes of zinc tetraphenylporphyrin (ZnTPP) with the bp and 1p as the axial ligand were synthesized and characterized by single-crystal X-ray diffraction, elemental analysis, IR, 1H and 13C NMR, fluorescence, UV-vis, cyclic voltammetry, together with TD DFT calculations. By employing this method for ZnTPPbenz and ZnTPPH complexes elucidated that the pyridine moiety was bonded through the fifth- coordination site on the zinc metal atom. In the following study, the coordination... 

In this project synthesis and characterization of a novel dioxomolybdenum(VI), with tetradentates Schiff base ligand which was soluble in water. The first step of complex synthesis was chloromethylation of salicylaldehyde and the second step was the reaction with the pyridine. After that salen ligand will be synthesized by reaction with ethylene diamine. In the presence of Mo(acac)₂(VI) the final product will be synthesized. The complex was characterized by spectroscopic methods such as UV, NMR, FT-IR and CHN. The synthetized complex was studied for olefin (aliphatic and aromatic) epoxidation as well as sulfide oxidation. It was more active in aliphatic olefins epoxidation than sulfide... 

In this study first some new diimine ligands were synthesized, then mononuclear and binuclear Cu(I) complexes with starting matrials, [Cu(NCCH3)4]X (X= PF6, ClO4) or CuI, and the synthesized diimine ligands and phosphinic (POP) ligand were prepared. These complexes were characterized using 1HNMR, 31P{1H}NMR, and FT-IR spectroscopic methods and their solid state structure were determined by single crystal X-ray diffraction. Inspection of the solid-state structurs, showed variety of the stabilizing interactions shuch as NO2•••NO2, π•••π, C─H•••π, and NO2•••π. Density functional theory (DFT) was used for geometry optimization of the singlet states in gas phase and the electronic structure... 

In the present study, the coordination chemistry of an O4N4-tetrabenza-crown ether macrocyclic ligand L1 with M2+ (M= Cu, Cd, Hg, and Pb) was investigated by employing UV-visible, 1H-NMR spectroscopy in their solutions. According to the association constants calculated by 1H-NMR titrations, the complex formation stability for these closed shell cations was found in a series of Pb > Hg > Cd, leading to the larger cation, the better accommodation with L1. Moreover, the supramolecular interaction of L1 with fullerene C60 was also assessed by UV-visible spectroscopy. Meanwhile, the structure of [Cd(1)]2+ complex was determine by X-ray crystallographic method in their solid state. A square...