Inclusion complex of N-nitroso,N-(2-chloroethyl), N′, N′-dibenzylsulfamid with β-Cyclodextrin: Fluorescence and molecular modeling

The inclusion complex of N-nitroso, N-(2-chloroethyl), N′, N′-dibenzylsulfamid with β-Cyclodextrin have been investigated using the spectrofluorescence technique ¹H NMR spectroscopy. The stoichiometric ratio of the complex was found to be 1:1 and the stability constant was evaluated using the Benesi-Hildebrand equation. In order to find the most favorable structure, molecular mechanics calculations were employed to study the inclusion of CENS-Dibenz in β-CD in vacuum and in the presence of water as a solvent. The driving forces for complexation are dominated by non-bonded van der Waals host-guest interactions with very little electrostatic contribution in both environments. After this stage of calculation, both the most stable complexes obtained by MM+ were re-optimized using semi-empirical and quantum mechanical calculations. It was found that the PM3 and the hybrid method ONIOM2 calculations predict the same mode of inclusion of the drug molecule in the host cavity. In the most stable conformation (i.e. Complex A), one of the two aromatic cycles is dipped within the relatively less polar cavity of β-cyclodextrin, while the other aromatic cycle as well as the active groupings (alkylating agent and nitroso group) are directed towards the exterior through the narrow rim of β-CD. This orientation is preferred because it is the most energetically favorable structure. Moreover, statistical thermodynamic calculations demonstrate that the formation of the inclusion complex is an enthalpy-driven process. A comparison between the experimental and theoretical values of ΔG⁰ proves that simulation of the complexes without an explicit treatment of the solvent leads to dubious results.     

Convenient synthesis of alkyl thioacetate from alkyl halide using a polymer-supported sodium thioacetate

Alkyl halides are efficiently converted to their corresponding S-alkyl thioacetates under mild and nonaqueous conditions, using polymer-supported sodium thioacetate as a new polymeric reagent at room temperature in high yields and purity. The spent polymeric reagent can be removed quantitatively by filtration and pure products can be obtained by evaporation of the solvent. The spent polymeric reagent can be regenerated and reused several times without its activity changing appreciably.     

Assessment of the derivative-moment transformation method for unsteady-load estimation

It is often difficult, if not impossible, to measure the aerodynamic or hydrodynamic forces on a moving body. For this reason, a classical control-volume technique is typically applied to extract the unsteady forces. However, measuring the acceleration term within the volume of interest using particle image velocimetry (PIV) can be limited by optical access, reflections, as well as shadows. Therefore, in this study, an alternative approach, termed the derivative-moment transformation (DMT) method, is introduced and tested on a synthetic data set produced using numerical simulations. The test case involves the unsteady loading of a flat plate in a two-dimensional, laminar periodic gust. The results suggest that the DMT method can accurately predict the acceleration term so long as appropriate spatial and temporal resolutions are maintained. The major deficiency, which is more dominant for the direction of drag, was found to be the determination of pressure and unsteady terms in the wake. The effect of control-volume size was investigated, suggesting that larger domains work best by minimizing the associated error in the determination of the pressure field. When decreasing the control-volume size, wake vortices, which produce high gradients across the control surfaces, are found to substantially increase the level of error. On the other hand, it was shown that for large control volumes, and with realistic spatial resolution, the accuracy of the DMT method would also suffer. Therefore, a delicate compromise is required when selecting control-volume size in future experiments.     

Coexistence and harvesting control policy in a food chain model with mutual defense of prey

A model is proposed to understand the dynamics in a food chain (one predator‐two prey). Unlike many approaches, we consider mutualism (for defense against predators) between the two groups of prey. We investigate the conditions for coexistence and exclusion. Unlike Elettreby's (2009) results, we show that prey can coexist in the absence of predators (as expected since there is no competition between prey). We also show the existence of Hopf bifurcation and limit cycle in the model, and numerically present bifurcation diagrams in terms of mutualism and harvesting. When the harvest is practiced for profit making, we provide the threshold effort value that determines the profitability of the harvest. We show that there is zero profit when the constant effort is applied. Below (resp. above) , there will always be gain (resp. loss). In the case of gain, we provide the optimal effort and optimal steady states that produce maximum profit and ensure coexistence. Recommendations for resource managers As a result of our investigation, we bring the following to the attention of management:

• 1. In the absence of predators, different groups of prey can coexist if they mutually help each other (no competition among them).
• 2. There is a maximal effort to invest in order to gain profit from the harvest. Above , the investment will result in a loss.
• 3. In the case of profit from harvest, policy makers should recommend the optimal effort to be applied and the optimal stock to harvest. This will guarantee maximum profit while ensuring sustainability of all species.

     

On exact solutions for thin film flows of a micropolar fluid

The present paper contains the exact solutions for thin film flows of a micropolar fluid. Thin films are considered for three different geometries namely: (i) flow down an inclined plane, (ii) flow on a moving belt and (iii) flow down a vertical cylinder. The exact solution is obtained for the velocity and micro-rotation in first two cases for both weak and strong concentrations of the microelements. However, the exact expression for the micro-rotation is obtained for the third case and a numerical solution is presented for the velocity. The micro-rotation and velocity fields are sketched and discussed for different values of the material parameters. It is observed that the rotation of the microelements at the boundary increases the velocity when compared with the case when there is no rotation at the boundary.     

DEM-FEM coupled numerical investigation of granular materials to increase crashworthiness of double-hull vessels

In this contribution, a novel design strategy is investigated for improving the crashworthiness of double-hull vessels, which involves usage of granular materials. For numerical simulation, a framework based on coupling of the Discrete Element and the Finite Element Method is used to study load bearing capacity of granular materials during uniaxial compression. In addition, the effect of Young's modulus of particles is also investigated with respect to the load transferability. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

One-Pot Stereoselective Synthesis of Alkyl (Z)-2-[4-Oxo-3-phenyl-2-(phenylimino)-1,3-thiazolan-5-yliden]acetates from Acetylenic Esters and N,N′ -Diphenylthiourea

N, N′ -diphenylthiourea reacts with dialkyl acetylenedicarboxylates in acetone to form 1:1 adducts, which undergo a cyclization reaction to produce alkyl (Z)-2-[4-oxo-3-phenyl-2-(phenylimino)-1,3-thiazolan-5-yliden]acetates in fairly good yields. NMR spectra indicated that the reaction is completely stereoselective.     

Heterocyclization of 5-aminothieno[2,3-c]pyridazine-6-carbonitriles

Abstract

This review describes the synthesis and reactions of 5-aminothieno[2,3-c]pyridazine-6-carbonitriles as a building blocks for the synthesis of polyfunctionalized heterocyclic compounds. The antimicrobial activity of some compounds are discussed.