Mixed unsymmetric oxadiazoline and/or imine platinum(II) complexes

Iminoacylation of acetone oxime Me(2)C[double bond, length as m-dash]NOH upon reaction with trans-[PtCl(2)(NCCH(2)CO(2)Me)(2)] and [2 + 3] cycloaddition of acyclic nitrone (-)O(+)N(Me) = C(H)(C(6)H(4)Me-4) to a nitrile ligand in lead to the formation of mono-imine trans-[PtCl(2)(imine-a)(NCCH(2)CO(2)Me)] [imine-a = NH[double bond, length as m-dash]C(CH(2)CO(2)Me)ON = CMe(2)] and mono-oxadiazoline trans-[PtCl(2)(oxadiazoline-a)(NCCH(2)CO(2)Me)] [oxadiazoline-a = [upper bond 1 start]N[double bond, length as m-dash]C(CH(2)CO(2)Me)ON(Me)C[upper bond 1 end](H)(C(6)H(4)Me-4)] unsymmetric mixed ligand complexes, respectively, as the main products. Reactions of or with acetone oxime , cyclic nitrone (-)O(+)N = CHCH(2)CH(2)C[upper bond 1 end]Me(2) or N,N-diethylhydroxylamine give access, in moderate to good yields, to the unsymmetric mixed ligand oxadiazoline and/or imine complexes trans-[PtCl(2)(oxadiazoline-a)(imine-a)] , trans-[PtCl(2)(oxadiazoline-a)(oxadiazoline-b)] [oxadiazoline-b = [upper bond 1 start]N[double bond, length as m-dash]C(CH(2)CO(2)Me)O[lower bond 1 start]NC[upper bond 1 end](H)CH(2)CH(2)C[lower bond 1 end]Me(2)], trans-[PtCl(2)(imine-a)(imine-b)] [imine-b = NH = C(CH(2)CO(2)Me)ONEt(2)] or trans-[PtCl(2)(imine-a)(oxadiazoline-b)] . The cis mono-imine mixed ligand complex cis-[PtCl(2)(imine-a)(NCCH(2)CO(2)Me)] is the major product from the reaction of cis-[PtCl(2)(NCCH(2)CO(2)Me)(2)] with the oxime , while the di-imine compound cis-[PtCl(2)(imine-a)(2)] is a minor product. Reaction of cis-[PtCl(2)(imine-a)(NCCH(2)CO(2)Me)] with N,N-diethylhydroxylamine or the cyclic nitrone affords, in good yields, the unsymmetric mixed ligand complexes cis-[PtCl(2)(imine-a)(imine-b)] or cis-[PtCl(2)(imine-a)(oxadiazoline-b)] , respectively. All these complexes were characterized by elemental analyses, IR and (1)H, (13)C and (195)Pt NMR spectroscopies, and FAB(+)-MS. The X-ray structural analysis of trans-[PtCl(2){NH=C(CH(2)CO(2)Me)ON=CMe(2)}(NCCH(2)CO(2)Me)] is also reported.     

A New Generator of Probability Models: The Exponentiated Sine-G Family for Lifetime Studies

In this article, we propose the exponentiated sine-generated family of distributions. Some important properties are demonstrated, such as the series representation of the probability density function, quantile function, moments, stress-strength reliability, and Rényi entropy. A particular member, called the exponentiated sine Weibull distribution, is highlighted; we analyze its skewness and kurtosis, moments, quantile function, residual mean and reversed mean residual life functions, order statistics, and extreme value distributions. Maximum likelihood estimation and Bayes estimation under the square error loss function are considered. Simulation studies are used to assess the techniques, and their performance gives satisfactory results as discussed by the mean square error, confidence intervals, and coverage probabilities of the estimates. The stress-strength reliability parameter of the exponentiated sine Weibull model is derived and estimated by the maximum likelihood estimation method. Also, nonparametric bootstrap techniques are used to approximate the confidence interval of the reliability parameter. A simulation is conducted to examine the mean square error, standard deviations, confidence intervals, and coverage probabilities of the reliability parameter. Finally, three real applications of the exponentiated sine Weibull model are provided. One of them considers stress-strength data.     

Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional

The predicted structures and electronic properties of CeO(2) and Ce(2)O(3) have been studied using conventional and hybrid density functional theory. The lattice constant and bulk modulus for CeO(2) from local (LSDA) functionals are in good agreement with experiment, while the lattice parameter from a generalized gradient approximation (GGA) is too long. This situation is reversed for Ce(2)O(3), where the LSDA lattice constant is much too short, while the GGA result is in reasonable agreement with experiment. Significantly, the screened hybrid HSE functional gives excellent agreement with experimental lattice constants for both CeO(2) and Ce(2)O(3). All methods give insulating ground states for CeO(2) with gaps for the 4f band lying between 1.7 eV (LSDA) and 3.3 eV (HSE) and 6-8 eV for the conduction band. For Ce(2)O(3) the local and GGA functionals predict a semimetallic ground state with small (0-0.3 eV) band gap but weak ferromagnetic coupling between the Ce(+3) centers. By contrast, the HSE functional gives an insulating ground state with a band gap of 3.2 eV and antiferromagnetic coupling. Overall, the hybrid HSE functional gives a consistent picture of both the structural and electronic properties of CeO(2) and Ce(2)O(3) while treating the 4f band consistently in both oxides.     

An integrated structure- and pharmacophore-based MMP-12 virtual screening

MMP-12 belongs to a large family of proteases called matrix metalloproteinases (MMPs) that degrades elastin. The main pathologic role of MMP-12 overexpression was suggested to be associated with pathogenesis mechanism of inflammatory respiratory diseases and atherosclerosis. An integrated ligand- and structure-based virtual screening was employed in hope of finding inhibitors with new scaffolds and selectivity for MMP-12. Seven compounds among 18 experimentally tested compounds had a measurable effect on the inhibition of MMP-12 enzyme. Our results demonstrated the applicability of the developed pharmacophore model and selected crystal structure (PDB code: 3F17) to discover new MMP-12 inhibitors. The receptor structure was selected based on cross-docking results. Here, we report the discovery of new class of MMP-12 inhibitors that could be used for lead optimization. For the inhibition of MMP-12, the significance of its interactions with the catalytic residues Glu219 and Ala182 was emphasized through the inspection of the docking poses.     

Effect of boron and nitrogen co-doping on CNT's electrical properties: Density functional theory

In this work, we have theoretically studied the changes in electrical properties of three different geometrical structures of carbon nanotubes upon co-doping them with boron and nitrogen atoms. We applied different doping mechanisms to study band structure variations in the doped structures. Doping carbon nanotubes with different atoms will create new band levels in the band structure and as a consequence, a shift in the Fermi level occurs. Whereas, filling up the lowest conduction/ upper valence bands created an up/ downshift in the Fermi level. Moreover, dopants concentration and dopants position play a critical rule in defining the number of new band levels. These new band levels in the band gap region represented as new peaks appeared in the density of states. These new bands are solely attributed to co-doping carbon nanotubes with boron and nitrogen atoms.     

Oxide semiconductors for solar to chemical energy conversion: nanotechnology approach

The present work considers the application of oxide semiconductors in the conversion of solar energy into the chemical energy required for water purification (removal of microbial cells and toxic organic compounds from water) and the generation of solar hydrogen fuel by photoelectrochemical water splitting. The first part of this work considers the concept of solar energy conversion by oxide semiconductors and the key performance-related properties, including electronic structure, charge transport, flat band potential and surface properties, which are responsible to the reactivity and photoreactivity of oxides with water. The performance of oxide systems for solar energy conversion is briefly considered in terms of an electronic factor. The progress of research in the formation of systems with high performance is considered in terms of specific aspects of nanotechnology, leading to the formation of systems with high performance. The nanotechnology approach in the development of high-performance photocatalysts is considered in terms of the effect of surface energy associated with the formation of nanostructured system on the formation of surface structures that exhibit outstanding properties. The unresolved problems that should be tackled in better understanding of the effect of nanostructures on properties and performance of oxide semiconductors in solar energy conversion are discussed. This part is summarised by a list of unresolved problems of crucial importance in the formation of systems with enhanced performance. This work also formulates the questions that must be addressed in order to overcome the hurdles in the formation of oxide semiconductors with high performance in water purification and the generation of solar fuel. The research strategy in the development of oxide systems with high performance, including photocatalysts for solar water purification and photoelectrodes for photoelectrochemical water splitting, is considered. The considerations are focused on the systems based on titanium dioxide of different defect disorder as well as its solid solutions and composites.     

Effect of Satureja khuzestanica essential oil on oxidative stability of sunflower oil during accelerated storage

In this study, the application of various concentrations (0.02%, 0.04%, 0.06% and 0.08%) of Satureja khuzestanica essential oil (EO) was examined on the oxidative stability of sunflower oil and compared to butylated hydroxyanisole (BHA) during storage at 60°C. Gas chromatography (GC) and GC-mass spectrometry analyses of the oils revealed that carvacrol (87.7%) was the major component of EO. Peroxide value and anisidine value measurements in sunflower oil showed that all concentrations of EO had antioxidant effects in comparison to BHA. Oil samples supplemented with EO concentration of 0.08% were the most stable during storage (p?相似文献   

A new branch and bound algorithm for cell formation problem

Cell formation (CF) is the first and the most important problem in designing cellular manufacturing systems. Due to its non-polynomial nature, various heuristic and metaheuristic algorithms have been proposed to solve CF problem. Despite the popularity of heuristic algorithms, few studies have attempted to develop exact algorithms, such as branch and bound (B&B) algorithms, for this problem. We develop three types of branch and bound algorithms to deal with the cell formation problem. The first algorithm uses a binary branching scheme based on the definitions provided for the decision variables. Unlike the first algorithm, which relies on the mathematical model, the second one is designed based on the structure of the cell formation problem. The last algorithm has a similar structure to the second one, except that it has the ability to eliminate duplicated nodes in branching trees. The proposed branch and bound algorithms and a hybrid genetic algorithm are compared through some numerical examples. The results demonstrate the effectiveness of the modified problem-oriented branch and bound algorithm in solving relatively large size cell formation problems.     

Emission from a slab of resonant two-level atoms induced by a delta-pulse excitation

Using eigenmode analysis I calculate in the linear regime the emission characteristics from a slab of two-level resonant atoms excited by a delta-pulse propagating normal to the surface of the slab. I show that the qualitative features of the emitted spectra in the forward and backward directions to be different from each other; I also find the effects of the total linewidth of the resonance line and of the deviation in the spatial periodicity of the initial atomic polarization from k ₀, where k ₀ = ω₀/c and ω₀ is the two level resonant frequency, on the spectra. The dominant spatial mode of the system is identified as the key parameter for determining the forward emission spectral width.     

Entropy generation in flow field subjected to a porous block in a vertical channel

Entropy generation in the flow field subjected to a porous block situated in a vertical channel is examined. The effects of channel inlet port height (vertical height between channel inlet port and the block center), porosity, and block aspect ratio on the entropy generation rate due to fluid friction and heat transfer in the fluid are examined. The governing equations of flow, heat transfer, and entropy are solved numerically using a control volume approach. Air is used as the flowing fluid in the channel. A uniform heat flux is considered in the block and natural convection is accommodated in the analysis. It is found that entropy generation rate due to fluid friction increases with increasing inlet port height, while this increase becomes gradual for entropy generation rate due to heat transfer for the inlet port height exceeding 0.03 m. The porosity lowers entropy generation rate due to fluid friction and heat transfer. The effect of block aspect ratio on entropy generation rate is notable; in which case, entropy generation rate increases for the block aspect ratio of 1:2.