Search for: crystal-structure
0.009 seconds
Total 149 records

    Crystal structure of 3-(4-chlorophenyl)-2-[(4-nitrophenyl)imino]-1,3- thiazolan-4-one, C15H10ClN3O3S

    , Article Zeitschrift fur Kristallographie - New Crystal Structures ; Volume 220, Issue 2 , 2005 , Pages 205-206 ; 14337266 (ISSN) Moghaddam, F. M ; Hojabri, L ; Sharif University of Technology
    C15H10ClN3O3S, orthorhombic, Pbca (no. 61), a = 11.981(2) Å, b = 14.890(4) Å, c = 17.239(4) Å, V = 3075.4 Å3, Z = 8, Rgt(F) = 0.053, wRref(F2) = 0.123, T = 120 K. © by Oldenbourg Wissenschaftsverlag  

    Molybdenum(VI)-oxodiperoxo complex containing an oxazine ligand: Synthesis, X-ray studies, and catalytic activity

    , Article Journal of Coordination Chemistry ; Vol. 67, issue. 8 , Jul , 2014 , pp. 1429-1436 ; ISSN: 00958972 Amini, M ; Bagherzadeh, M ; Atabaki, B ; Derakhshandeh, P. G ; Ellern, A ; Woo, L. K ; Sharif University of Technology
    A new mononuclear molybdenum(VI)-oxodiperoxo complex [MoO(O 2)2(phox)] with a simple bidentate ligand, 2-(2′-hydroxyphenyl)-5,6-dihydro-1,3-oxazine (Hphox), has been synthesized and characterized by X-ray structure analysis, elemental analysis, infrared, and 1H NMR spectroscopy. A triclinic space group P-1 was determined by X-ray crystallography from single-crystal data of this complex. The resulting complex functioned as a facile sulfide oxidation catalyst with urea hydrogen peroxide as terminal oxidant at room temperature. The catalyst showed efficient reactivity in oxidation of sulfides giving high yield and selectivity  

    Preparation, crystal structure, and characterization of a polymeric phenol-bridged potassium compound with 2-bromo-4,6-dinitrophenolate

    , Article Main Group Chemistry ; Volume 8, Issue 1 , 2009 , Pages 11-19 ; 10241221 (ISSN) Najafpour, M. M ; Boghaei, D.M ; McKee, V ; Sharif University of Technology
    A polymeric phenolato-bridged potassium compound, K(2-bromo-4,6 dinitrophenolate) (H2O), was obtained by reaction of methylammonium 2-bromo-4,6-dinitrophenolate and potassium chloride in water. 2-bromo-4,6 dinitrophenolate co-ordinates to the metal ion by phenolic O atom, Br, and O atoms of the nitro groups. K+ ion is eleven-coordinate in the compound. Single-crystal X-ray diffraction for methylammonium 2-bromo-4,6-dinitrophenolate and single-crystal X-ray diffraction, elemental analysis, IR, UV-Vis spectra, and fluorescence emission spectra for the complex have also been determined. Methylammonium 2-bromo-4,6-dinitrophenolate was solved in the monoclinic system, space group P21/c, with the... 

    Synthesis, X-ray studies, and catalytic activity of tridentate Schiff base dioxo-molybdenum(VI)

    , Article Journal of Coordination Chemistry ; Volume 67, Issue 14 , 2014 ; ISSN: 00958972 Amini, M ; Khaksar, M ; Boghaei, D. M ; Bagherzadeh, M ; Ellern, A ; Woo, L. K ; Sharif University of Technology
    The reaction of a solution of MoO2(acac)2 in CH3OH and salicylidene 2-picoloyl hydrazone as a tridentate ONO donor Schiff base (ONO) afford a six-coordinated Mo(VI) complex [MoO2(ONO)(CH3OH)], with a distorted octahedral configuration. [MoO2(ONO)(CH3OH)] was isolated as an air-stable crystalline solid and fully characterized by single-crystal X-ray structure analysis. [MoO2(ONO)(CH3OH)] shows reactivity in the oxidation of sulfides to their corresponding sulfoxides using urea hydrogen peroxide as the oxidant at room temperature under air  

    Synthesis, X-ray studies, DFT calculations and catalytic activity of a novel iron complex containing an N, O-type bidentate oxazine ligand

    , Article Polyhedron ; Volume 61 , 2013 , Pages 94-98 ; 02775387 (ISSN) Amini, M ; Haghdoost, M. M ; Bagherzadeh, M ; Ellern, A ; Woo, L. K ; Sharif University of Technology
    The reactions of FeCl3·3H2O and 2-(2′-hydroxyphenyl)-5,6-dihydro-1,3-oxazine (N-O) as a bidentate O, N donor ligand afforded a five-coordinated iron(III) complex, [Fe(N-O) 2Cl], with a distorted trigonal bipyramidal configuration. The complex [Fe(N-O)2Cl] was isolated as an air-stable crystalline solid and was fully characterized, including by single-crystal X-ray structure analysis. The complex [Fe(N-O)2Cl] shows very efficient reactivity in the oxidation of sulfides to their corresponding sulfoxides using urea hydrogen peroxide (UHP) as the oxidant at room temperature under air. To get an insight into the electronic structure of the complex, the experimental studies have been accompanied... 

    Selective oxidation of sulfides and olefins by a manganese (III) complex containing an N,O-type bidentate oxazine ligand

    , Article Journal of Coordination Chemistry ; Volume 66, Issue 3 , 2013 , Pages 464-472 ; 00958972 (ISSN) Amini, M ; Bagherzadeh, M ; Moradi-Shoeili, Z ; Boghaei, D. M ; Ellern, A ; Woo, L. K ; Sharif University of Technology
    A new manganese(III) complex [(N-O)2Mn(OAc)] was synthesized using 2-(2'-hydroxyphenyl)-5,6-dihydro-1,3-oxazine (N-O) as a bidentate O, N donor. The complex has been characterized by elemental analysis, IR, UV-vis spectroscopy, and X-ray structure analysis. Oxidation of sulfides and epoxidation of olefins, respectively, to their corresponding sulfoxides and epoxides were conducted by this catalyst using urea hydrogen peroxide as oxidant at room temperature under air. The catalyst is efficient in oxidation reactions giving high yields and selectivities  

    Synthesis, spectral characterization and crystal structure studies of a new hydrazone Schiff base and its dioxomolybdenum(VI) complex

    , Article Journal of Coordination Chemistry ; Volume 68, Issue 8 , Feb , 2015 , Pages 1441-1451 ; 00958972 (ISSN) Kia, R ; Kargar, H ; Sharif University of Technology
    Taylor and Francis Ltd  2015
    A new hydrazone-Schiff base (H2L) and it corresponding dioxomolybdenum(VI) complex were synthesized and characterized by spectroscopic methods and elemental analyses. The crystal structures of both ligand and its complex were determined by single-crystal X-ray diffraction. A new hydrazone Schiff base, (E)-N′-(3-ethoxy-2-hydroxybenzylidene)isonicotinohydrazide (H2L), has been prepared and characterized by elemental analyses, spectroscopic methods, and single-crystal X-ray diffraction. The corresponding dioxomolybdenum(VI) complex [Mo(O)2(L)(CH3OH)] was synthesized and characterized by spectroscopic methods and by single-crystal X-ray diffraction. The hydrazone ligand coordinates to Mo through... 

    ONO pincer type binuclear Pd(II) complex: Synthesis, crystal structure and catalytic utilization of the resulting organopalladium complex in catalytic copper-free Sonogashira coupling reaction

    , Article Inorganica Chimica Acta ; Volume 451 , 2016 , Pages 227-232 ; 00201693 (ISSN) Bagherzadeh, M ; Mousavi, N. A ; Zare, M ; Jamali, S ; Ellern, A ; Woo, L. K ; Sharif University of Technology
    Elsevier S.A  2016
    New binuclear palladium (II) complex featuring ONO pincer type hydrazone ligand was synthesized and characterized by spectroscopic and single-crystal XRD analysis. This complex showed excellent catalytic activity towards the copper-free Sonogashira cross coupling reaction. The main advantages over previous methodologies include low catalyst loading, less problematic reaction media (H2O–DMSO) and reusability in homogenous systems for optimal performance  

    Geometric and electronic properties in a series of phosphorescent heteroleptic Cu(I) complexes: Crystallographic and computational studies

    , Article Polyhedron ; Volume 124 , 2017 , Pages 166-176 ; 02775387 (ISSN) Kubiček, K ; Thekku Veedu, S ; Storozhuk, D ; Kia, R ; Techert, S ; Sharif University of Technology
    Elsevier Ltd  2017
    We have investigated the electronic and geometric structures in the lowest excited states of six phosphorescent heteroleptic [CuI(NN)(DPEphos)]+ (DPEphos = bis[(2-diphenylphosphino)phenyl]ether) complexes with varying NN = diimine ligand structures using density functional theory. In comparison to the ground state, the results show a decrease of the dihedral angle between the N–Cu–N and P–Cu–P planes for these excited states with mixed ligand-to-ligand (DPEphos lone pair → π∗(NN)) and metal-to-ligand charge transfer (dπ(Cu) → π∗(NN)) character. Sterically less demanding ligands facilitate this process, which is accompanied by a geometric relaxation of the DPEphos ligand and contraction of... 

    Synthesis and crystal structure of bis (tetrabutylammonium)(4,4′- azodi(phenylcyanamide)) salt • [(n-Bu)4N] 2[azodicyd2-] • H2O

    , Article Journal of Chemical Crystallography ; Volume 38, Issue 4 , 2008 , Pages 311-314 ; 10741542 (ISSN) Boghaei, D. M ; Behzadian Asl, F ; Khavasi, H. R ; Sharif University of Technology
    The chemical preparation and crystal structure for a 4,4′- azodi(phenylcyanamide) salt) in the solid state are reported. This compound crystallizes in the triclinic space group P with the following unit cell parameters: a = 9.759(3) Å, b = 11.237(4) Å, c = 11.919(4) Å, α = 95.54(3)°, β = 98.50(3)°, γ = 109.39(2)°, Z = 1 and V = 1204.4(7) Å3. The 4,4′-azodi(phenylcyanamide) dianion, azodicyd2-, is approximately planar, with the cyanamide groups (-N=C=N) in an anti conformation relative to each other and the azo group (-N=N-) adopting the more thermodynamically stable trans conformation. The crystal X-ray analysis shows that there are one azo molecule cation, two tetrabutylammonium cations and... 

    New molybdenum (VI) catalyst for the epoxidation of alkenes and oxidation of sulfides: An experimental and theoretical study

    , Article Inorganica Chimica Acta ; Volume 411 , 24 February , 2014 , Pages 61-66 ; ISSN: 00201693 Bagherzadeh, M ; Haghdoost, M. M ; Ghanbarpour, A ; Amini, M ; Khavasi, H. R ; Payab, E ; Ellern, A ; Woo, L. K ; Sharif University of Technology
    The preparation and catalytic activity of molybdenum(VI) dioxido complex [MoO2L(C2H5OH)] (L = N′-[1-(2- hydroxynaphthyl)ethylidene]-2-hydroxy benzohydrazide) are reported. The reaction of the respective benzohydrazide ligand and the Mo(VI) dioxido precursor, [MoO2(acac)] (acac = acetylacetonate), in ethanol afforded the [MoO2L(C2H5OH)] complex. Structure of the complex was unequivocally established by single-crystal X-ray crystallography. The X-ray structure of complex reveals a six coordinate molybdenum center with a distorted octahedral geometry. By using the AIM analysis, topological properties of the electron density were analyzed to define the bond path between atoms. The AIM... 

    Saccharin complexes of zinc(II) with phenanthroline and 2,9-dimethyl-1,10-phenanthroline: Synthesis and characterization

    , Article Journal of Coordination Chemistry ; Volume 63, Issue 2 , 2010 , Pages 273-283 ; 00958972 (ISSN) Raad, A. T ; Boghaei, D. M ; Khavasi, H. R ; Sharif University of Technology
    The saccharinato complexes [Zn(phen)2(sac)(H2O)]sac (1) and [Zn(sac)(dmp)(H2O)](sac) (2), where phen = 1,10-phenanthroline, dmp = 2,9-dimethyl-1,10-phenanthroline, and sac = saccharinato ion/ligand, were synthesized by the reaction of [Zn(sac)2(H2O)4] · 2H2O with ligands and have been characterized by elemental analysis, IR, and 1H NMR spectroscopies. Conductivity of complexes was measured in DMSO. Compound 1 is characterized by single crystal X-ray diffraction and compared with some isomorphous zinc-saccharinate complexes reported previously. Complex 1 crystallizes in the triclinic system, space group P1̄, with Z = 2, and consists of alternating slightly distorted octahedral... 

    Synthesis, structure characterization and study of a new molybdenum schiff base complex as an epoxidation catalyst with very high turnover numbers

    , Article Inorganic Chemistry Communications ; Volume 84 , 2017 , Pages 63-67 ; 13877003 (ISSN) Bagherzadeh, M ; Ataie, S ; Mahmoudi, H ; Janczak, J ; Sharif University of Technology
    The reaction between [MoO2(acac)2] and an ONO type Schiff-base ligand (L = 4-bromo-2-((2-hydroxy-5-methylphenylimino)methyl)phenol) resulted a new oligomer molybdenum complex ([MoO2(L)]n). The oligomer complex was characterized by elemental analysis, FT-IR, 1H and 13C NMR spectroscopies. A suitable single crystal of the complex was grown in DMSO and characterized by X-ray single crystal diffraction as monomer stabilized by one DMSO molecule, [MoO2L(DMSO)]. The [MoO2(L)]n complex was used as a catalyst in epoxidation of olefins. Besides the high activity and selectivity, very high turnover numbers were a remarkable advantage of the catalytic system. © 2017  

    New mononuclear manganese(II) complexes with 2,4,6-tris(2-pyridyl)-1,3,5- triazine (tptz) - Selective catalyst in UHP oxidation of sulfides

    , Article Polyhedron ; Volume 34, Issue 1 , February , 2012 , Pages 202-209 ; 02775387 (ISSN) Najafpour, M. M ; Hołyńska, M ; Shamkhali, A. N ; Amini, M ; Kazemi, S. H ; Zaynalpoor, S ; Mohamadi, R ; Bagherzadeh, M ; Lis, T ; Sharif University of Technology
    A new manganese complex of the formula [Mn(tptz)(OH 2) 3](CF 3SO 3) 2·EtOH, (1, where tptz = (2,4,6-tris(2-pyridyl)-1,3,5-triazine) is presented, exhibiting an excellent catalytic activity and selectivity in oxidation of various sulfides to the corresponding sulfoxides with UHP (urea hydrogen peroxide) as oxidant under air at room temperature. A modified preparation procedure produces another new manganese complex of the formula [Mn(tptz)(CH 3COO)(OH 2) 2](CF 3SO 3)·3H 2O (2). X-ray structures of both Mn(II) complexes, properties (elemental analysis, electrochemistry, EPR, IR, Raman, and UV-Vis spectra), as well as DFT studies results are reported  

    Sol-gel nanostructured titanium dioxide: Controlling the crystal structure, crystallite size, phase transformation, packing and ordering

    , Article Microporous and Mesoporous Materials ; Volume 112, Issue 1-3 , 2008 , Pages 392-402 ; 13871811 (ISSN) Mohammadi, M. R ; Fray, D. J ; Mohammadi, A ; Sharif University of Technology
    The anatase phase of titania was stabilised with physically modifying particulate sol-gel process. Two major parameters, peptisation temperature and drying temperature, were identified which were responsible for retarding the anatase to rutile phase transformation, crystal growth and packing of primary particles. The critical nucleus size of transformation was controlled by natural (at 25 °C) and artificial (at 50 and 70 °C) peptisation techniques. Moreover, sintering of primary particles was controlled by cool (at 0 and 5 °C) and normal (at 25 °C) drying techniques. Fourier transform infrared spectroscopy (FT-IR) analysis confirmed that a full conversion of titanium isopropoxide is obtained... 

    The effects of Misch-Metal oxide addition on magnetic properties and crystal structure of Sr1-xMMxFe12O19 ferrite

    , Article Journal of Alloys and Compounds ; Volume 448, Issue 1-2 , 2008 , Pages 284-286 ; 09258388 (ISSN) Madaah Hosseini, H. R ; Naghibolashraphy, N ; Sharif University of Technology
    The effects of Misch-Metal (MM) oxide addition on magnetic properties, crystal structure and microstructure of the M-type strontium ferrite have been studied. By MM substitution of Sr a significant increase in intrinsic coercivity and a slight decrease in remanence was observed. The highest value of energy product was obtained at 4 wt.% MM addition. By calculating the lattice constants of 4 and 8 wt.% MM added specimens, it was found that the length of c-axis decreases by 4 wt.% MM addition and then undergoes a considerable increase at 8 wt.%, while the a-axis increases monotonously. The SEM observations revealed that the migration of MM oxides to the grain boundaries could be the major... 

    Inclusion problems associated with thin fcc films: linkage between eigenstrain and inter-atomic potential

    , Article Mechanics of Materials ; Volume 39, Issue 8 , 2007 , Pages 803-818 ; 01676636 (ISSN) Shodja, H. M ; Pahlevani, L ; Hamed, E ; Sharif University of Technology
    Often, during fabrication of thin films on substrates, different types of defects may be introduced into the films. Recently, the determination of the elastic fields due to the self-assembly of quantum dots or strained islands in thin films has been of major concern. In the micromechanical studies, such strained islands are modeled by inclusions. This paper aims to develop a theory pertaining to the presence of nano-inclusions of various geometries within thin films having face centered cubic (fcc) structure. To this end, the notion of eigenstrain is combined with a many body inter-atomic potential suitable for fcc crystals. The interaction between atoms is modeled via Sutton-Chen (SC)... 

    Effects of couple stresses on anti-plane problems of piezoelectric media with inhomogeneities

    , Article European Journal of Mechanics, A/Solids ; Volume 26, Issue 4 , 2007 , Pages 647-658 ; 09977538 (ISSN) Shodja, H. M ; Ghazisaeidi, M ; Sharif University of Technology
    The examination of the effect of couple stresses on anti-plane electro-mechanical behaviour of piezoelectric media is of interest. The constitutive equations of piezoelectricity for a transversely isotropic piezoelectric medium of crystal class C6 v = 6   mm are derived in the context of couple stress elasticity. In this framework, a characteristic length appears in the formulation of anti-plane problems, by which examination of the size effect is possible. Also stemming from this approach is a new elasticity constant defined as the ratio of couple stress to the curvature, which based on the assumption of positive definiteness of the internal energy density, must be positive. For... 

    Artificial neural network simulator for supercapacitor performance prediction

    , Article Computational Materials Science ; Volume 39, Issue 3 , 2007 , Pages 678-683 ; 09270256 (ISSN) Farsi, H ; Gobal, F ; Sharif University of Technology
    Artificial neural network was used to calculate the performance of a model supercapacitor as signified by the power density, energy density and utilization to the synthetic, intrinsic and operating characteristics. A four-layer neural net having two hidden layers having 6 and 15 nodes was found to be well capable of simulating the capacitor performance with the convergence achieved often a relatively small number of epochs. As for the input parameters, crystal size, surface lattice length, exchange current density of the capacitor active material and the cell current employed while utilization, energy density and power density were the outputs. © 2006 Elsevier B.V. All rights reserved  

    Removal of naphthalene from aqueous solutions by phosphorus doped-titanium dioxide coated on silica phosphoric acid under visible light

    , Article Desalination and Water Treatment ; Volume 224 , 2021 , Pages 187-196 ; 19443994 (ISSN) Banaei, B ; Hassani, A. H ; Tirgir, F ; Fadaei, A ; Borghaei, S. M ; Sharif University of Technology
    Desalination Publications  2021
    In this research, titanium dioxide-phosphorus (TiO2-P) immobilized on silica phosphoric acid (SPA) was prepared by a simple modified sol–gel method with SPA as a precursor instead of phosphoric acid. TiO2-P thin film photocatalyst immobilized on SPA as a novel high-efficiency photocatalyst was investigated to remove naphthalene as a toxic compound from wastewater. The novel resulting photocatalyst were characterized by energy-dispersive X-ray (EDX) and X-ray diffraction pattern revealed nano-photocatalyst TiO2-P with the average size of 15–20 nm. EDX analysis showed the presence of phosphorus elements in the crystalline structure of TiO2 and diffuse reflectance spectroscopy showed the energy...