Investigation of keto–enol tautomerism in tetraketonate ligands

Molecular structure, vibration analysis, and natural bond orbital study of four derivatives of tetraketonate ligand were investigated in three different solvents using density functional theory B3LYP/6-31++G** method. The solution phase studies were carried out using an Onsager model. According to the obtained results the enol form of the ligands is more stable than keto form, even in solvents with high dielectric constant such as DMSO. This result is also confirmed experimentally using NMR studies for tetraacetylethane. Their stabilities are due to the presence of hydrogen bonding in the enol tautomers. A comparison among different possible enol forms of the substituted tetraketonate ligands demonstrated that three factors control the stability of the compounds as hydrogen bonding, steric hindrance, and charge distribution. The effectiveness of each of these factors on the stability of ligands depends on the nature of the substituent attached to the ligand.     

Exact three-dimensional interface stress and electrode-effect analysis of multilayer piezoelectric transducers under torsion

In this paper, exact three-dimensional analysis for torsion of multilayer piezoelectric transducers is presented to highlight the remarkable effects of electrode and size effects on interface stresses and deformation. A generalized formulation is introduced for torsion of an arbitrarily layered cross section. In order to reach an advanced and better device, multilayer piezoelectric materials with different properties are formulated while axis of torsion and the polarization axes of each layer make different orientations with respect to each other. An exact formulation for n-layer piezoelectric device with rectangular cross section is presented to compensate considerable deviation of previous studies’ results from exact solution due to the assumption of linear distribution for the electric potential. In order to improve the performance of the transducers, being utilized in industry, several case studies are presented in order to investigate the influence of different parameters, e.g. thickness and material properties of electrodes over shear and peel stresses. Besides, a correction factor is introduced to completely compensate the effect of ignoring electrodes.     

An accurate empirical correlation for predicting natural gas compressibility factors

The compressibility factor of natural gas is an important parameter in many gas and petroleum engineering calculations. This study presents a new empirical model for quick calculation of natural gas compressibility factors. The model was derived from 5844 experimental data of compressibility factors for a range of pseudo reduced pressures from 0.01 to 15 and pseudo reduced temperatures from 1 to 3. The accuracy of the new empirical correlation has been compared with commonly used existing methods. The comparison indicates the superiority of the new empirical model over the other methods used to calculate compressibility factor of natural gas with average absolute relative deviation percent (AARD%) of 0.6535.     

Encapsulation of Pd(II) into superparamagnetic nanoparticles grafted with EDTA and their catalytic activity towards reduction of nitroarenes and Suzuki–Miyaura coupling

A robust, safe and magnetically recoverable palladium catalyst was synthesized by anchoring Pd(II) onto ethylenediaminetetraacetic acid‐coated Fe₃O₄ (Fe₃O₄@EDTA) magnetic nanoparticles. The Fe₃O₄ magnetic nanoparticle‐supported Pd(II)–EDTA complex catalyst thus obtained was characterized using scanning and transmission electron microscopies, thermogravimetric analysis, vibrating sample magnetometry, X‐ray diffraction, and inductively coupled plasma atomic emission and Fourier transform infrared spectroscopies. Fe₃O₄@EDTA–Pd(II) was screened for the Suzuki reaction and reduction of nitro compounds in water. The Pd content of the catalyst was measured to be 0.28 mmol Pd g^?1. In addition, the Fe₃O₄@EDTA–Pd catalyst can be easily separated and recovered with an external permanent magnet. The anchored solid catalyst can be recycled efficiently and reused five times with only a very slight loss of catalytic activity. Copyright © 2015 John Wiley & Sons, Ltd.     

A study of quasi-Gorenstein rings

This paper is devoted to study certain quasi-Gorenstein counterparts to some known properties of Gorenstein rings.     

Acrylic-based asymmetric and variable coupling ratio Y-branch plastic optical fiber coupler

Acrylic-based asymmetric and variable couplers have been developed using a single structured Y-branch design with a high-index-contrast waveguide taper and a void structure for fiber attenuation using the lateral displacement of two fibers. Device fabrication is performed by producing the device structure on an acrylic block using a computer numerical control (CNC) machine tool. The fabricated device has an excess loss of 5.85 dB, while the coupling ratios are 56.86 and 43.14% when the device is operated as a 3 dB coupler. In the asymmetric coupler mode, the coupling ratio ranges from 44.84 to 8.01% for port 1 and 55.16 to 91.99% for port 2. The excess loss of this device varies from 5.42 to 7.64 dB. In the variable coupler mode, the coupling ratio ranges from 10.09 to 32.88% for port 1 and from 89.91 to 67.12% for port 2. The excess loss of the device varies from 5.85 to 8.49 dB.     

Hydrogen adsorption on SiC nanotube under transverse electric field

Using density functional theory, we present a model to illustrate that under a transverse electric field the overall amount of hydrogen storage can be increased on the SiC nanotube. Due to the cylindrical shape of the nanotube, an electric field does not have the similar effects on the different adsorption sites. Although it has the desired effects on some sites, the electric field may lead the binding energy to decrease on some other sites. We demonstrate that the binding energy decreases slightly just on the two small areas and increases significantly on the largest part of the nanotube surface.     

Crystallization kinetics and growth mechanism of Pb(Zr0.52·Ti0.48)O3 nanopowders

In this study, Pb(Zr_0.52·Ti_0.48)O₃ nanopowders were synthesized via sol–gel process. Particle morphology, crystalline phases and thermal behavior were characterized by scanning electron microscopy, X-ray diffraction and simultaneous thermal analyzer, respectively. The X-ray diffraction pattern showed perovskite phase clearly. The non-isothermal activation energy for the perovskite crystallization in Pb(Zr_0.52·Ti_0.48)O₃ gel powders was 224.91 kJ mol^?1. Both growth morphology parameter (n) and crystallization mechanism index (m) are close to 3.0, indicating that the bulk nucleation is dominant in the perovskite PZT formation. To determine dielectric properties, the calcined Pb(Zr_0.52·Ti_0.48)O₃ nanopowders were pressed using uniaxial press. It was found that the Pb(Zr_0.52·Ti_0.48)O₃ disks, by sintering at 1,200 °C for 2 and 10 h, and at 1 kHz frequency, had 966 and 1,490 of the dielectric constant, respectively.     

Super-Yang–Mills,Chern–Simons couplings and their all order $$\alpha '$$ corrections in IIB superstring theory

In this paper we analyze two higher-derivative theories, the generalized electrodynamics and the Alekseev–Arbuzov–Baikov effective Lagrangian from the point of view of the Faddeev–Jackiw symplectic approach. It is shown that the full set of constraints is obtained directly from the zero-mode eigenvectors, and that they are in accordance with well-known results from Dirac’s theory, a recurrent issue in the literature. The method shows to be rather economical in relation to the Dirac one, obviating thus unnecessary classification and calculations. Afterwards, to conclude we construct the transition amplitude of the non-Abelian theory following a constrained BRST method.     

Influence of NO2 attachment on the nuclear magnetic shielding tensors of N and B nuclei in C30B15N15 heterofullerene: a DFT study

Adsorption of nitrogen dioxide in three different configurations on the exterior surface of C₃₀B₁₅N₁₅ is studied using density functional theory calculations. To this end, we optimized the structures of raw C₃₀B₁₅N₁₅ and nine NO₂–C₃₀B₁₅N₁₅ complexes at the B3LYP/6-31G^* level of theory and then calculated chemical shielding (CS) tensors at the GIAO-B3LYP/6-311G^** level for the optimized structures. The calculated chemical shielding isotropy (CSI), chemical shielding anisotropy (CSA), and orientation of CS tensors (Euler angles) reveal that the adsorption configurations (nitro, trans-nitrite, and cis-nitrite) have different effects on the electronic structure of C₃₀B₁₅N₁₅. Natural atomic charges based on natural population analysis (NPA) were used to justify the changes in CSI values after gas sorption.