Synthesis and pharmacological properties of N‐substituted‐N′‐(4,6‐dimethylpyrimidin‐2‐yl)‐thiourea derivatives and related fused heterocyclic compounds

A series of new N‐Substituted‐N′‐(4,6‐dimethylpyrimidin‐2‐yl)‐thiourea derivatives ( 3a , 3b , 3c , 3d ) and related fused heterocyclic compounds ( 4a , 4b , 4c , 4d ) were synthesized using tetrabutylammonium bromide as phase transfer catalyst (PTC). N‐[(2E)‐5,7‐dimethyl‐2H‐[1,2,4] thiadiazolo [2,3‐a] pyrimidin‐2‐ylidene] derivatives ( 4a , 4b , 4c , 4d ) were prepared by oxidative cyclization of 3a , 3b , 3c , 3d . The structures of these novel compounds were characterized by IR, ¹H NMR, ¹³C NMR, mass spectrometry, and the elemental analysis. The crystal structures were determined from single crystal X‐ray diffraction data. The results indicated that the compounds possessed a broad spectrum of activity against the tested microorganisms and showed higher activity against fungi than bacteria. Compounds 3d and 3a exhibited the greatest antimicrobial activity. J. Heterocyclic Chem., 2011.     

Note: the role of external electric fields in enhancing ion mobility, drift velocity, and drift-diffusion rates in aqueous electrolyte solutions [J. Chem. Phys. 134, 114504 (2011)

The effect of external electric fields on enhancing ion mobility, drift velocity, and drift diffusion as a function of solution concentration has been investigated using molecular dynamics simulations. Our results show that the unusual nonlinear behavior observed when the solution concentration matches seawater is also observed when the concentration is reduced to half of that value. These results are of significance in designing processes for desalinating seawater using electro-deionization in which the concentration would decrease during salt removal, and for purification of brackish waters which also have lower salt content.     

Magnetic and thermoelectric properties of REMoN3 (RE = La,Ce, Pr,Nd, and Sm): A first-principles study

We investigated the magnetic and thermoelectric properties of REMoN₃ (RE = La, Ce, Pr, Nd, Sm) perovskites using the full potential linearized augmented plane wave (FP-LAPW) method. To overcome the problem of underestimation of electronic interaction, we employed the DFT + U approach to accurately map the electronic structure of these compounds. Our study shows an increasing trend in the magnetic moments with the increasing number of unpaired electrons in RE. Among these compounds, SmMoN₃ possesses a large magnetic moment, which is suitable for applications such as memory devices and sensors. Interestingly, all these perovskites display ferromagnetic behavior except CeMoN₃, which exhibits an antiferromagnetic nature. Furthermore, our analysis indicates n-type thermoelectric behavior in all these materials. The compound, namely PrMoN₃, exhibits a high figure of merit among REMoN₃, which can be improved by modifying the lattice sites.     

Low cost anisotropic etching of monocrystalline Si (1 0 0): Optimization using response surface methodology

Reduced surface reflectance and enhanced light trapping is required by any high efficiency solar cell. Anisotropic etching was done on silicon (1 0 0) by using tetramethyl ammonium hydroxide TMAH, (CH₃)₄NOH, solution at 85 °C. Process variables considered were solution concentration and time proposed by response surface methodology (RSM). An effective surface texture was resulted with reflectance less than 8% without antireflection coating. The antireflection mechanism was also co-related with the etch rate of Si. Optimized values predicted by RSM for time and TMAH concentration were 5 min and 3.50% respectively. The technique and optimization of parameters by using response surface methodology (RSM) could be valuable in the texturization process for high-efficiency Si solar cells.     

Peristaltic flow of Sisko fluid in a uniform inclined tube

We have analyzed an incompressible Sisko fluid through an axisymmetric uniform tube with a sinusoidal wave propagating down its walls. The present analysis of non- Newtonian fluid is investigated under the considerations of long wavelength and low Reynolds number approximation. The analytic solution is obtained using （i） the regular perturbation method （ii） the Homotopy analysis method （HAM）. The comparison of both the solutions is presented graphically. The results for the pressure rise, frictional force and pressure gradient have been calculated numerically and the results are studied for various values of the physical parameters of interest, such as α （angle of inclination）, b^＊ （Sisko fluid parameter）, Ф （amplitude ratio） and n （power law index）. Trapping phenomena is discussed at the end of the article.     

Zeolite-fiber integrated optical chemical sensors for detection of dissolved organics in water

MFI zeolite coated optical fiber sensors have been developed for in situ detection of dissolved organics in water. The sensors operate by monitoring the optical reflectivity changes caused by the selective adsorption of organic molecules, i.e., 2-propanol or pentanoic acid in this study, from aqueous solutions in the zeolitic pores. Reversible and monotonic sensor signals were observed in response to the variation of 2-propanol concentration in water with fast response. However, the sensor exhibited a much slower response to pentanoic acid than to 2-propanol. It was also found that substitution of Si by Al in the MFI framework increased the adsorption of pentanoic acid that resulted in enhanced sensor responses.     

Control of Chemical Reactions by Using Molecules that Buffer Non-aqueous Solutions

Control of chemical reactions is necessary to obtain designer chemical transformation products and for preventing decomposition and isomerization reactions of compounds of interest. For the control of chemical events in aqueous solutions, the use of aqueous buffers is a common practice. However, no molecules that buffer non-aqueous solutions were commonly used. Herein, we demonstrate that 1,3-cyclohexanedione derivatives have buffering functions in non-aqueous solutions. It was also shown that these molecules can be utilized to alter and control chemical reactions. 1,3-Cyclohexanedione derivatives inhibited both acid- and base-catalyzed isomerizations and decompositions in organic solvents. The reaction products obtained in the presence of the buffering molecule 2-methyl-1,3-cyclohexanedione differed from those obtained in the absence of the buffering molecule. The use of buffering molecules that work in organic solvents provides a strategy to control chemical reactions and expands the range of compounds that can be synthesized.