Enhanced catalytic performance of copper iodide in 1,2,3-triazole-imidazole hybrid synthesis,and evaluation of their anti-cancer activities along with optical properties besides 1H-tetrazole-imidazole hybrids

New triazole-imidazole and tetrazole-imidazole hybrids were obtained using 2,4,5-triaryl-1-(4-aminophenyl) imidazoles by copper-catalyzedazide-alkyne cycloaddition (CuAAC) and Ugi-azidefour-component(UA-4CRs) process. The synthesis of triazole hybrids was performed in the presence of new copper-incorporated white sandstone nanocatalyst, which was fully characterized by different methods. The construction of newly prepared hybrids was confirmed by spectroscopic techniques. Some of these compounds were evaluated for their anti-cancer properties against MCF-7 cancer cell lines. The absorption and emission parameters of the triazole- and tetrazole-substituted imidazoles were also investigated and compared with each other.     

Vibration based algorithm for crack detection in cantilever beam containing two different types of cracks

In this paper, a simple method for detection of multiple edge cracks in Euler–Bernoulli beams having two different types of cracks is presented based on energy equations. Each crack is modeled as a massless rotational spring using Linear Elastic Fracture Mechanics (LEFM) theory, and a relationship among natural frequencies, crack locations and stiffness of equivalent springs is demonstrated. In the procedure, for detection of m cracks in a beam, 3m equations and natural frequencies of healthy and cracked beam in two different directions are needed as input to the algorithm.     

One‐Pot Synthesis of 4‐(2,3‐Dihydro‐2‐hydroxy‐1,3‐dioxo‐1H‐inden‐2‐yl)‐Substituted 1‐Aryl‐1H‐pyrazole‐3‐carboxylates via a Tandem Three‐Component Reaction

The hitherto unreported, highly functionalized 1H‐pyrazole‐3‐carboxylates 3 have been synthesized in good yields via a one‐pot three‐component domino reaction of phenylhydrazines, dialkyl acetylenedicarboxylates, and ninhydrin under mild conditions for the first time. No co‐catalyst or activator is required for this multicomponent reaction, and the reaction is, from an experimental point of view, simple to perform (Scheme 1). The structures of compounds 3 were corroborated spectroscopically (IR, ¹H‐ and ¹³C‐NMR, and EI‐MS) and by elemental analyses. A plausible mechanism for this type of cyclization/addition reaction is proposed (Scheme 2).     

Binding energies of five molecular pincers calculated by explicit and implicit solvent models

Molecular pincers or tweezers are designed to hold and release the target molecule. Potential applications involve drug distribution in medicine, environment technologies, or microindustrial techniques. Typically, the binding is dominated by van der Waals forces. Modeling of such complexes can significantly enhance their design; yet obtaining accurate complexation energies by theory is difficult. In this study, density functional theory (DFT) computations combined with dielectric continuum solvent model are compared with the potential of mean force approach using umbrella sampling and the weighted histogram analysis method (WHAM) with molecular dynamics (MD) simulations. For DFT, functional and basis set effects are discussed. The computed results are compared to experimental data based on NMR spectroscopic measurements of five synthesized tweezers based on the Tröger's basis. Whereas the DFT computations correctly provided the observed trends in complex stability, they failed to produce realistic magnitudes of complexation energies. Typically, the binding was overestimated by DFT if compared to experiment. The simpler semiempirical PM6‐DH2X scheme proposed lately yielded better magnitudes of the binding energies than DFT but not the right order. The MD‐WHAM simulations provided the most realistic Gibbs binding energies, although the approximate MD force fields were not able to reproduce completely the ordering of relative stabilities of model complexes found by NMR. Yet the modeling provides interesting insight into the complex geometry and flexibility and appears as a useful tool in the tweezers' design. © 2012 Wiley Periodicals, Inc.     

Oligo Tröger's bases--new molecular scaffolds

Oligo Tr?ger's bases are compounds containing two or more Tr?ger's base subunits (1,5-methanodiareno[b,f][1,5]diazocines) sharing one or more arene parts. Due to their interesting molecular shapes, these compounds are studied as chiral molecular tweezers, clips, cavitands, clefts, calixes, etc. This review includes all available data on oligo Tr?ger's bases, and introduces their preparation and properties to a wide audience.     

A pseudo‐spectral method that uses an overlapping multidomain technique for the numerical solution of sine‐Gordon equation in one and two spatial dimensions

In this article, we study an explicit scheme for the solution of sine‐Gordon equation when the space discretization is carried out by an overlapping multidomain pseudo‐spectral technique. By using differentiation matrices, the equation is reduced to a nonlinear system of ordinary differential equations in time that can be discretized with the explicit fourth‐order Runge–Kutta method. To achieve approximation with high accuracy in large domains, the number of space grid points must be large enough. This yields very large and full matrices in the pseudo‐spectral method that causes large memory requirements. The domain decomposition approach provides sparsity in the matrices obtained after the discretization, and this property reduces storage for large matrices and provides economical ways of performing matrix–vector multiplications. Therefore, we propose a multidomain pseudo‐spectral method for the numerical simulation of the sine‐Gordon equation in large domains. Test examples are given to demonstrate the accuracy and capability of the proposed method. Numerical experiments show that the multidomain scheme has an excellent long‐time numerical behavior for the sine‐Gordon equation in one and two dimensions. Copyright © 2013 John Wiley & Sons, Ltd.     

Overcoming regioselectivity issues inherent in bis-Tröger's base preparation

[structure: see text] Bis-Tr?ger's base derivatives are a new family of molecular tweezers. A major drawback to their study is a lack of commercially available precursors, ortho-nitrocarboxylic acids. A reverse synthetic strategy starting from known dinitrodicarboxylic acids, which circumvents this problem, is presented. Via this methodology regioisomeric bis-TB derivatives can be prepared selectively, using only common aromatic amines that are typically commercially available.     

Energy dependent spin filtering by using Fano effect in open quantum rings

An open quantum ring containing magnetic quantum structures which is subjected to the Rashba spin–orbit coupling and Zeeman effect is considered. One dimensional quantum wave guide theory is developed and Transfer matrix method in conjunction with spin-dependent Griffith’s boundary condition is used to calculate the transmission coefficients of the corresponding one-electron scattering problem. Investigations into spin-dependent transport show the characteristic oscillations which are affected by impurities. The existence of Rashba spin–orbit coupling leads to the appearance of Fano resonances in transport. The results indicate that the orientation of Fano line shapes is under the influence of impurities. Also, it is shown that by using Fano resonances the system under study can be used as a cent percent spin-filtering device. The spin-filtering property of this system as a function of energy is affected by impurities and can be used in order to design optimized nanodevices.     

Numerical solution of the Yukawa-coupled Klein–Gordon–Schrödinger equations via a Chebyshev pseudospectral multidomain method

The Klein–Gordon–Schrödinger equations describe a classical model of the interaction between conservative complex neutron field and neutral meson Yukawa in quantum field theory. In this paper, we study the long-time behavior of solutions for the Klein–Gordon–Schrödinger equations. We propose the Chebyshev pseudospectral collocation method for the approximation in the spatial variable and the explicit Runge–Kutta method in time discretization. In comparison with the single domain, the domain decomposition methods have good spatial localization and generate a sparse space differentiation matrix with high accuracy. In this study, we choose an overlapping multidomain scheme. The obtained numerical results show the Pseudospectral multidomain method has excellent long-time numerical behavior and illustrate the effectiveness of the numerical scheme in controlling two particles. Some comparisons with single domain pseudospectral and finite difference methods will be also investigated to confirm the efficiency of the new procedure.