Investigation of the structure and 13C NMR spectrum of 5-phenylbarbituric acid

Crystals of 5-phenylbarbituric acid, 2 , are monoclinic, space group C2/c. There are 8 molecules in the unit cell of dimensions a = 20.218(3), b = 7.477(1), c, = 12.443(2), β = 111.54° and V = 1749.6(4) ų. Full-matrix least-squares refinement has reached R = 0.039. This is the first barbiturate reported to exist in the enol form in the solid state. There is extensive hydrogen bonding between adjacent molecules which gives rise to very dense crystals. The ¹³C-nmr spectroscopy shows that 2 exists in both enol and keto forms in DMSO solution.     

Influence of oxygen reduction on the structural and electronic properties of electron-doped Sr1−xLaxCuO2 thin films

Single-phase, c-axis oriented, e-doped, Sr_1?xLa_xCuO₂ thin films were epitaxially grown on KTaO₃ and DyScO₃ substrates by reactive rf sputtering. As-grown films being insulating due to oxygen excess, oxygen reduction is necessary to observe superconductivity. Two different procedures were employed to reach superconductivity. On one hand an in situ reduction process was conducted on a series of films deposited on both type of substrates. On the other hand, an ex situ reduction procedure was performed sequentially on a single film deposited on DyScO₃. The study of the influence of oxygen reduction on the structural and electronic properties of the thin films is presented and discussed.     

Design,synthesis and spectroscopic characterisation of a focused library based on the polyandrocarpamine natural product scaffold

A focused library based on the marine natural products polyandrocarpamines A ( 1 ) and B ( 2 ) has been designed and synthesised using parallel solution‐phase chemistry. In silico physicochemical property calculations were performed on synthetic candidates in order to optimise the library for drug discovery and chemical biology. A library of ten 2‐aminoimidazolone products ( 3–12 ) was prepared by coupling glycocyamidine and a variety of aldehydes using a one‐step stereoselective aldol condensation reaction under microwave conditions. All analogues were characterised by NMR, UV, IR and MS. The library was evaluated for cytotoxicity towards the prostate cancer cell lines, LNCaP, PC‐3 and 22Rv1. Copyright © 2013 John Wiley & Sons, Ltd.     

Synchronization of Huygens' clocks and the Poincaré method

We study two models of connected pendulum clocks synchronizing their oscillations, a phenomenon originally observed by Huygens. The oscillation angles are assumed to be small so that the pendulums are modeled by harmonic oscillators, clock escapements are modeled by the van der Pol terms. The mass ratio of the pendulum bobs to their casings is taken as a small parameter. Analytic conditions for existence and stability of synchronization regimes, and analytic expressions for their stable amplitudes and period corrections are derived using the Poincaré theorem on existence of periodic solutions in autonomous quasi-linear systems. The anti-phase regime always exists and is stable under variation of the system parameters. The in-phase regime may exist and be stable, exist and be unstable, or not exist at all depending on parameter values. As the damping in the frame connecting the clocks is increased the in-phase stable amplitude and period are decreasing until the regime first destabilizes and then disappears. The results are most complete for the traditional three degrees of freedom model, where the clock casings and the frame are consolidated into a single mass.     

Kinetic of non-isothermal dehydration of equilibrium swollen poly(acrylic acid-co-methacrylic acid) hydrogel

The kinetic of non-isothermal dehydration of equilibrium swollen poly(acrylic acid-co-methacrylic acid) hydrogel (PAM) has been investigated. Thermogravimetric and conversion dehydration curves were recorded at various heating rates 5–30 K min^?1. The conversion dehydration curves at all investigated temperatures can be mathematically described using the logistic regression function in entire. It was found that activation energy complexly changes with the increasing dehydration degree. Physical meaning of the parameters of logistic function (b and w) is given. It was established that, during the dehydration, changes in the fluctuating hydrogel structure occur, and that limiting step on the kinetics of hydrogel dehydration have rate of structural rearrangement of hydrogel (actual relaxation mechanism). A procedure for determining the dependence of effective activation energy on temperature and dehydration degree, based on logistic function, is exposed. Possible explanation for the existence of negative values of activation energy in the certain range of temperature, is given.     

Convergence of a FEM and two-grid algorithms for elliptic problems on disjoint domains

In this paper, we analyze a FEM and two-grid FEM decoupling algorithms for elliptic problems on disjoint domains. First, we study the rate of convergence of the FEM and, in particular, we obtain a superconvergence result. Then with proposed algorithms, the solution of the multi-component domain problem (simple example — two disjoint rectangles) on a fine grid is reduced to the solution of the original problem on a much coarser grid together with solution of several problems (each on a single-component domain) on fine meshes. The advantage is the computational cost although the resulting solution still achieves asymptotically optimal accuracy. Numerical experiments demonstrate the efficiency of the algorithms.