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Hanifehpour, Younes,Morsali, Ali,Mirtamizdoust, Babak,Joo, Sang Woo,Soltani, Behzad Elsevier 2017 Ultrasonics sonochemistry Vol.37 No.-
<P><B>Abstract</B></P> <P>Nano-structures of a new supramolecular coordination compound of divalent nickel with the pyrazol (pzH) containing the terminal azide anions, [Ni(pzH)<SUB>2</SUB>(N<SUB>3</SUB>)<SUB>2</SUB>] (<B>1</B>), with discrete molecular architecture (DMA) in solid state was synthesized via sonochemical method. The new nanostructure was characterized by scanning electron microscopy, X-ray powder diffraction, IR, and elemental analysis. Compound <B>1</B> was structurally characterized by single crystal X-ray diffraction and the single-crystal X-ray data shows that the coordination number of Ni (II) ions is six, (NiN<SUB>6</SUB>), with four N-donor atoms from neutral “pzH” ligands and two N-donors from two terminal azide anions. The supramolecular features in these complexes are guided and controlled by weak directional intermolecular interactions. The structure of the title complex was optimized by density functional theory calculations. Calculated structural parameters and IR spectra for the title complex are consistent with the crystal structure. The NiO nanoparticles were obtained by thermolysis of 1 at 180°C with oleic acid as a surfactant.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Nano-structures of a coordination compound of nickel was synthesized via sonochemical method. </LI> <LI> The nanostructure was characterized by scanning electron microscopy, X-ray powder diffraction. </LI> <LI> The NiO nanoparticles were obtained by thermolysis of 1 at 180°C with oleic acid as a surfactant. </LI> </UL> </P>
Hanifehpour, Y.,Morsali, A.,Soltani, B.,Mirtamizdoust, B.,Joo, S.W. Elsevier Science 2017 Ultrasonics sonochemistry Vol.34 No.-
Ultrasound was used to synthesize nano-structures of [Ni(bpzB)<SUB>2</SUB>]<SUB>2</SUB>(1), a new two-nuclear discrete-coordination compound of divalent nickel with bis-pyrazolyl borate(bpzB). The nanostructure was characterized by scanning electron microscopy, X-ray powder diffraction, infrared, and elemental analysis. The single-crystal X-ray data show that the coordination number of Ni(II) ions is four (Ni1N<SUB>4</SUB> and Ni2N<SUB>4</SUB>) with square planar geometry. The supramolecular features in these complexes are guided and controlled by weak directional intermolecular interactions. The discrete molecules interact with each other through labile interactions, creating a 3D supramolecular framework.
Eslam Pourbasheer,Somayeh Morsali,Alireza Banaei,Sajjad Aghabalazadeh,Mohammad Reza Ganjali,Parviz Norouzi 한국공업화학회 2015 Journal of Industrial and Engineering Chemistry Vol.26 No.-
The characterization of an optode is described for detection of copper(II) based on the immobilization of 6-bromo-3-(2-methyl-2,3-dihydrobenzo[d]thiazol-2-yl)-2H-chromen-2 one on a triacetylcellulose membrane. The effects of pH, indicator concentration and reaction time on the immobilization of ligand were studied. This optode can readily be regenerated using thiourea solutions and its response was reproducible and reversible (R.S.D. less than 2.7%). The Cu(II) could be determined in the range between 7.0 107 and 1.0 104 M with a detection limit of 2.5 107 M. The optical sensor was successfully applied for the determination of copper(II) in various real samples.
Monir Teymoori,Ali Morsali,Mohammad Reza Bozorgmehr,S. Ali Beyramabadi 대한화학회 2017 Bulletin of the Korean Chemical Society Vol.38 No.8
Using density functional theory, noncovalent interactions and four mechanisms of covalent functionalization of 6-thioguanine anticancer drug onto γ-Fe2O3 nanoparticles have been investigated. Quantum molecular descriptors of noncovalent configurations were studied. It was specified that binding of 6-thioguanine onto γ-Fe2O3 nanoparticles is thermodynamically suitable. Hardness and the gap of energy between LUMO and HOMO of 6-thioguanine are higher than the noncovalent configurations, showing the reactivity of 6-thioguanine increases in the presence of γ-Fe2O3 nanoparticles. 6-thioguanine can bond to γ-Fe2O3 nanoparticles through NH2 (k1 mechanism), NH in six-membered ring (k2 mechanism), NH in five-membered ring (k3 mechanism), and S (k4 mechanism) groups. The activation energies, the activation enthalpies and the activation Gibbs free energies of these reactions were calculated. Thermodynamic data indicate that k3 mechanism is exothermic and spontaneous and can take place at room temperature. These results could be generalized to other similar drugs.
Quantum-Chemical Modeling of Cyclic Peptide-Selenium Nanoparticle as an Anticancer Drug Nanocarrier
Sara Moghimi,Ali Morsali,Mohammad M. Heravi,Safar Ali Beyramabadi 대한화학회 2020 Bulletin of the Korean Chemical Society Vol.41 No.1
Using cyclooctaglycine and Se8 ring model for cyclic peptide (CP) and selenium nanoparticle (SeNP), fifteen noncovalent configurations for the functionalization of gemcitabine (GCB) anticancer drug on cyclic peptide-selenium nanoparticle (CPSeNP) have been studied. In addition to the solvation and binding energies, quantum molecular descriptors were also investigated at M06-2X/6-31G**. According to the large negative values of binding energies, the noncovalent structures (CPSeNP/GCB1-15) exhibit significant energetic stability. The solvation energies demonstrated that solubility of GCB and SeNP increases which is a major factor in any anticancer drug delivery system. The important role of intermolecular hydrogen bonds and Se?X interactions in CPSeNPs was revealed by atoms in molecules (AIM) analysis (X = O, N, C, F, H). Se?X interactions in all configurations are weak interactions. The configurations in which GCB drug is placed parallel to the carrier and interacts simultaneously with CP and SeNP are more stable (more negative energy) than those in which GCB interacts with only CP or SeNP.
Quantum Chemical Studies of Some Sulphanilamide Schiff Bases Inhibitor Activity Using QSAR Methods
Baher, Elham,Darzi, Naser,Morsali, Ali,Beyramabadi, Safar Ali Korean Chemical Society 2015 대한화학회지 Vol.59 No.6
The different calculated quantum chemical descriptors by DFT method were used for prediction of some sulphanilamide Schiff bases inhibitor activity as a binding constant (log K). Multiple linear regression (MLR) and artificial neural network (ANN) were employed for developing the useful quantitative structure activity relationship (QSAR) model. The obtained results presented superiority of ANN model over the MLR one. The offering QSAR model is very easy to computation and Physico-Chemically interpretable. Sensitivity analysis was used to determine the relative importance of each descriptor in ANN model. The order of importance of each descriptor according to this analysis is: molecular volume, molecular weight and dipole moment, respectively. These descriptors appear good information related to different structure of sulphanilamide Schiff bases can participate in their inhibitor activity.
Davoodnia, Abolghasem,Attar, Paria,Morsali, Ali,Eshghi, Hossein,Tavakoli-Hoseini, Niloofar,Khadem, Shahriar Korean Chemical Society 2011 Bulletin of the Korean Chemical Society Vol.32 No.6
Under solvent-free conditions and in one-pot, a series of 2-amino-4-aryl-3-cyano-6-(3,4-dimethoxyphenyl)-pyridines and 4-aryl-3-cyano-6-(3,4-dimethoxyphenyl)-2(1H)-pyridinones were prepared using 3,4-dimethoxyacetophenone, an aldehyde, malononitrile (or ethyl cyanoacetate), and ammonium acetate in the presence of 3-methyl-1-(4-sulfonylbutyl)imidazolium hydrogen sulfate $[HO_3S(CH_2)_4MIM][HSO_4]$ (a Br${\o}$nsted acidic ionic liquid) as the catalyst in very short reaction time. The preference for the formation of more stable tautomers was consistence with the theoretical calculation using the Gaussian 03 program at the B3LYP hybrid density functional level.
Synthesis CuO nanoparticles from a copper(II) metal-organic framework precursor
Nasihat Sheno, N.,Morsali, A.,Woo Joo, S. North-Holland 2014 Materials letters Vol.117 No.-
Tenorite CuO nanoparticles was successfully synthesized by direct thermal decomposition treatment of a microporous metal-organic framework, [Cu<SUB>3</SUB>(TMA)<SUB>2</SUB>(H<SUB>2</SUB>O)<SUB>3</SUB>]<SUB>n</SUB> (where TMA is benzene-1,3,5-tricarboxylate), at 500<SUP>o</SUP>C under air atmosphere. The CuO nanoparticles were characterized by a series of techniques including X-ray powder diffraction (XRPD) and scanning electron microscopy (SEM) and Energy dispersive X-ray microanalysis (EDX). This study illustrates the metal-organic frameworks may be suitable precursors for the fabrication of nanoscale metal oxides.
Tahmasian, A.,Safarifard, V.,Morsali, A.,Joo, S.W. Pergamon Press 2014 Polyhedron Vol.67 No.-
Nanostructures of a new three-dimensional Sr(II) coordination polymer, {[Sr(H<SUB>2</SUB>IDC)<SUB>2</SUB>(H<SUB>2</SUB>O)].(H<SUB>2</SUB>O)}<SUB>n</SUB> (1) (H<SUB>3</SUB>IDC=4,5-imidazoledicarboxylic acid), have been synthesized by a sonochemical process and characterized by field emission scanning electron microscopy (FESEM), X-ray powder diffraction (XRPD), FT-IR spectroscopy and elemental analyses. The effect of the concentration of the starting reagents on the size and morphology of nanostructured compound 1 has also been investigated. Structural determination of compound 1 reveals the Sr(II) ion is eight coordinated, bonded to one nitrogen atom and six oxygen atoms from the H<SUB>2</SUB>IDC<SUP>-</SUP> ligand and a water molecule. The thermal stability of compound 1 has been studied by thermal gravimetric (TG) and differential thermal analyses (DTA). Compound 1 polymerizes on heating the solid at 210<SUP>o</SUP>C under a reversible crystal-to-crystal transformation, to form a new compound that is suggested to be the water-free compound, [Sr(H<SUB>2</SUB>IDC)<SUB>2</SUB>]<SUB>n</SUB> (2), that was characterized by powder X-ray diffraction techniques. SrCO<SUB>3</SUB> nanostructures were simply synthesized by the solid-state transformation of compound 1 at 500<SUP>o</SUP>C under an air atmosphere.
Preparation of silver nanostructures from a new benzopyrazine silver(I) nitrate coordination polymer
Mollaee, J.,Molaei, F.,Morsali, A.,Joo, S.W.,Bruno, G.,Rudbari, H.A. Elsevier 2014 INORGANIC CHEMISTRY COMMUNICATIONS Vol.43 No.-
A new two-dimensional silver(I) coordination polymer, [Ag(Quinoxaline)(NO<SUB>3</SUB>)]<SUB>n</SUB> (1); Quinoxaline=Benzopyrazine, has been synthesized and characterized by IR and <SUP>1</SUP>H NMR spectroscopy. Silver nanorods were synthesized by calcination of compound 1 at 600<SUP>o</SUP>C under air atmosphere. Also, silver nanopowders and silver spongy nanostructures were synthesized by calcination at 400 and 500<SUP>o</SUP>C and sol-gel methods. The silver nanostructures were characterized by scanning electron microscopy (SEM), X-ray powder diffraction (XRD) and energy-dispersive X-ray (EDAX). The thermal stability of compound 1 was studied by thermal gravimetric (TG) and differential thermal analyses (DTA).