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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  

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  

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... 

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  

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... 

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  

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... 

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  

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... 

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... 

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... 

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... 

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  

We present an emulation design method for converting asymmetrical transmitters to nonreciprocal isolators equipped with time-varying metasurfaces. To illustrate the model, we design a structure using a combination of the photonic crystal (PhC) and time-varying metasurface. Moreover, we propose a general approach for numerical analysis of the time-modulated proposed structure using the extension of the transfer matrix method (TMM) which consists of working through the device one layer at a time and calculating an overall transfer matrix including the time-variation of the permittivity and permeability in each layer. Also, we use an optimization algorithm that is less used in the field of... 

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  

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 (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... 

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)... 

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 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