A general and mild domino approach to substituted 1-aminoindoles

A versatile and efficient palladium catalyzed domino reaction leading to a broad range of substituted 1-aminoindoles has been developed. The title compounds were prepared from 2-halo-phenylacetylenes and simple hydrazines in good to excellent yields in just a few hours under mild conditions.     

Influence of particle size on solid solution formation and phase interfaces in Li0.5FePO4 revealed by 31P and 7Li solid state NMR spectroscopy

Here we report the observation of electron delocalization in nano-dimension xLiFePO(4):(1 - x)FePO(4) (x = 0.5) using high temperature, static, (31)P solid state NMR. The (31)P paramagnetic shift in this material shows extreme sensitivity to the oxidation state of the Fe center. At room temperature two distinct (31)P resonances arising from FePO(4) and LiFePO(4) are observed at 5800 ppm and 3800 ppm, respectively. At temperatures near 400 °C these resonances coalesce into a single narrowed peak centered around 3200 ppm caused by the averaging of the electronic environments at the phosphate centers, resulting from the delocalization of the electrons among the iron centers. (7)Li MAS NMR spectra of nanometre sized xLiFePO(4):(1 - x)FePO(4) (x = 0.5) particles at ambient temperature reveal evidence of Li residing at the phase interface between the LiFePO(4) and FePO(4) domains. Moreover, a new broad resonance is resolved at 65 ppm, and is attributed to Li adjacent to the anti-site Fe defect. This information is considered in light of the (7)Li MAS spectrum of LiMnPO(4), which despite being iso-structural with LiFePO(4) yields a remarkably different (7)Li MAS spectrum due to the different electronic states of the paramagnetic centers. For LiMnPO(4) the higher (7)Li MAS paramagnetic shift (65 ppm) and narrowed isotropic resonance (FWHM ≈ 500 Hz) is attributed to an additional unpaired electron in the t(2g) orbital as compared to LiFePO(4) which has δ(iso) = -11 ppm and a FWHM = 9500 Hz. Only the delithiated phase FePO(4) is iso-electronic and iso-structural with LiMnPO(4). This similarity is readily observed in the (7)Li MAS spectrum of xLiFePO(4):(1 - x)FePO(4) (x = 0.5) where Li sitting near Fe in the 3+ oxidation state takes on spectral features reminiscent of LiMnPO(4). Overall, these spectral features allow for better understanding of the chemical and electrochemical (de)lithiation mechanisms of LiFePO(4) and the Li-environments generated upon cycling.     

Experimental analysis of convergence of the numerical solution to a generalized solution in fluid dynamics

Convergence of the approximate solution of fluid dynamics problems obtained using Godunov’s scheme to the discontinuous solution is investigated.     

Luminescence bands in natural brown diamonds

We report on new luminescence bands exhibited by natural brown/mauve diamonds. We describe detailed absorption and luminescence measurements in the visible spectral region. The structured bands with ZPL at 2.424 eV, 2.114 eV, 1.819 eV and 1.707 eV, and a broad band with a maximum at 1.8 eV are shown to be the main components of the visible luminescence. Bands with ZPL at 2.114 eV, 1.819 eV and 1.707 eV are shown to correspond to forbidden transitions with lifetimes of the order of msec. Energy absorbed by the 2.424 eV centre is transferred into the 1.819 eV centre.     

Synthesis,spectroscopic characterization,and computed optical analysis of green fluorescent cyclohexenone derivatives

Cyclohexenone containing chalcones core is one important class of materials, which exhibit high nonlinear optical (NLO) responses and good crystallizability. The present study reports the successful development of six new fluorescent cyclohexenone derivatives (CDs) via conventional Robinson annulation method. The molecular structures of these newly synthesized CDs were confirmed by using various analytical techniques such as ¹H NMR, ¹³C NMR, FTIR, EIMS, UV–Vis spectroscopy and single crystal X‐ray diffraction. The crystallographic data revealed that the spatial structure of the representative CD (4BE) belongs to monoclinic, P2₁/c space group. The results from luminescence studies show that the CDs molecules apparently emit intense green light at room temperature in aqueous media. The relative polarity and molecular chemical stability of the CDs molecules were predicted by measuring the molecular electrostatic potential and frontier molecular orbital energy. In addition, the UV–Vis spectra, transition character and electronic structures of these CDs were computed by using quantum chemical methodology. It was interesting to note that the values of computed and experimental electronic transitions (λ_max) were in good agreement and these CDs display high hyperpolarizability (β) values. The present work will be helpful for systematical understanding of the structures and the optical properties of CDs for studying the structure–activity relationship that will suggest their potential application in photonic devices. Copyright © 2015 John Wiley & Sons, Ltd.     

New organosulfur metallic compounds as potent drugs: synthesis,molecular modeling,spectral, antimicrobial,drug likeness and DFT analysis

Molecular Diversity - During the present investigation, two new sulfonamide-based Schiff base ligands, 4-{[(2-hydroxy-3-methoxyphenyl)methylidene]amino}-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide...     

Flow on oscillating rectangular duct for Maxwell fluid

This paper presents an analysis for the unsteady flow of an incompressible Maxwell fluid in an oscillating rectangular cross section.By using the Fourier and Laplace transforms as mathematical tools,the solutions are presented as a sum of the steady-state and transient solutions.For large time,when the transients disappear,the solution is represented by the steady-state solution.The solutions for the Newtonian fluids appear as limiting cases of the solutions obtained here.In the absence of the frequency of oscillations,we obtain the problem for the flow of the Maxwell fluid in a duct of a rectangular cross-section moving parallel to its length.Finally,the required time to reach the steady-state for sine oscillations of the rectangular duct is obtained by graphical illustrations for different parameters.Moreover,the graphs are sketched for the velocity.     

Heat transfer over an unsteady stretching permeable surface with prescribed wall temperature

The unsteady laminar boundary layer flow over a continuously stretching permeable surface is investigated. The unsteadiness in the flow and temperature fields is caused by the time-dependence of the stretching velocity and the surface temperature. Effects of the unsteadiness parameter, suction/injection parameter and Prandtl number on the heat transfer characteristics are thoroughly examined.