Structural and aromatic aspects for tautomerism of (Z)-6-((4-bromophenylamino)methylene)-2,3-dihydroxycyclohexa-2,4-dienone

The molecular and crystal structure of (Z)-6-((4-bromophenylamino)methylene)-2,3-dihydroxycyclohexa-2,4-dienone were determined by single crystal X-ray diffraction and spectroscopic methods. Molecules of the compound can be regarded as a resonance hybrid of cis-keto tautomer and zwitterionic form. Pairs of molecules of the compound generate pseudocyclic centrosymmetric R₂² (10) R_{2}^{2} (10) supramolecular synthons with the aid of O–H···O type intermolecular H-bonds. Stacking of R₂² (10) R_{2}^{2} (10) synthons along b-axis is stabilized by π···π interactions. Changes in both covalent topology and molecular geometry of the compound accompanying proton transfer were monitored by a relaxed PES scan with respect to hydroxyl bond length used as redundant internal coordinate. Quantum chemical studies at 6-311 + G(d,p) level reveal that bond lengths which are indicative to tautomerization process cannot reach their expected values even if proton transfer occurs in gas phase and pseudo-aromatic chelate ring formation has primary effect on the stabilization of NH tautomer. Resonance-assisted intramolecular H-bond affects the electronic state of its neighboring aromatic fragments.     

Netlike partial cubes III. The median cycle property

A graph G has the Median Cycle Property (MCP) if every triple (u₀,u₁,u₂) of vertices of G admits a unique median or a unique median cycle, that is a gated cycle C of G such that for all i,j,k∈{0,1,2}, if x_i is the gate of u_i in C, then: {x_i,x_j}⊆I_G(u_i,u_j) if i≠j, and d_G(x_i,x_j)<d_G(x_i,x_k)+d_G(x_k,x_j). We prove that a netlike partial cube has the MCP if and only if it contains no triple of convex cycles pairwise having an edge in common and intersecting in a single vertex. Moreover a finite netlike partial cube G has the MCP if and only if G can be obtained from a set of even cycles and hypercubes by successive gated amalgamations, and equivalently, if and only if G can be obtained from K₁ by a sequence of special expansions. We also show that the geodesic interval space of a netlike partial cube having the MCP is a Pash-Peano space (i.e. a closed join space).     

Effect of pH and hydration on the normal and lateral interaction forces between alumina surfaces

Interaction forces between alumina surfaces were measured using an AFM-colloid probe method at different pHs. For an alpha-alumina-sapphire system at acidic pH, the force curve exhibited a well-defined repulsive barrier and an attractive minimum. At basic pH, the interactive force was repulsive at all separations with no primary minimum. Lateral force measurements under the same conditions showed that frictional forces were nearly an order of magnitude smaller at basic pH than those observed at acidic pH. This behavior was attributed to the hydration of the alumina surface. Normal and lateral force measurements with the strongly hydrated rho-alumina surfaces supported these findings.     

A parametric study for thick plates resting on elastic foundation with variable soil depth

The soil depth is generally considered to be constant for the analysis of plates resting on elastic foundation in the literature. However, it is most reasonable to have a variable subsoil depth as the plate dimensions get larger. In present study, linearly varying subsoil depth is considered as well as constant, linear and quadratic variation of modulus of elasticity with subsoil depth. Also, a parametric study is performed to demonstrate the behavior of thick plates on elastic foundations with variable soil depth. Modified Vlasov Model is used for the analysis of the plate foundation system, and 8-noded Mindlin plate element incorporating shear strain throughout plate thickness is used for the finite element model. Numerical examples are obtained from the literature to compare results and to show the influence of variable soil stratum depth on the behavior of plates. Displacements, bending moments, and shear forces are presented in tabular and graphical formats. As far as results are compared, it can be concluded that variable soil depth significantly affects the variation of the displacements and therefore the internal forces of the plate while keeping it constant ends up with unrealistic results.     

Hot-air drying of purslane (Portulaca oleracea L.)

Drying characteristics of purslane was experimentally studied in a cabinet dryer. The experimental drying data were fitted best to Modified Henderson and Pabis and Midilli et al. models apart from other models to predict the drying kinetics. The effective moisture diffusivity varied from 1.12 × 10^?9 to 3.60 × 10^?9 m²/s over the temperature range studied and activation energy was 53.65 kJ/mol.     

Phase stability,thermal, electrical and structural properties of (Bi2O3)1−x−y(Sm2O3)x(CeO2)y electrolytes for solid oxide fuel cells

In this study, (Bi₂O₃)_1?x?y(Sm₂O₃)_x(CeO₂)_y ternary system was synthesized by using solid-state reaction method. Structural, morphological, thermal and electrical properties of the samples were evaluated by means of X-ray diffraction (XRD), scanning electron microscopy, thermo gravimetry/differential thermal analyzer and four-probe method. The XRD measurement results indicated that the samples (x = 10–15, y = 5–10–15–20) had cubic δ-phase crystallographic structure. The phase stability of the samples was checked by the differential thermal analyzer measurements, which indicates most of the samples have stable δ-Bi₂O₃ phase. The electrical conductivity measurement results showed that the electrical conductivity increased with mol% CeO₂ molar ratio at a fixed molar ratio of Sm₂O₃. The highest electrical conductivity obtained for the (Bi₂O₃)_0.65(Sm₂O₃)_0.15(CeO₂)_0.20 system was 1.55 × 10^?2 (Ω.cm)^?1 at 600 °C. The activation energies were also calculated at low temperature range (350–650 °C) which vary from 1.1325 to 1.4460 eV and at high temperature (above 650 °C) which vary from 0.4813 to 1.1071 eV.     

Quantum Chemical,Spectroscopic, and X-Ray Diffraction Studies of N-diphenylphosphino-4-methylpiperidine Selenide (1)

The title molecule, N-diphenylphosphino-4-methylpiperidine selenide(1), was prepared and characterized by elemental analysis, ¹H-NMR, ³¹P-{¹H} NMR, IR, and X-ray single-crystal determination. The compound crystallizes in the monoclinic space group P 2₁/c. In addition to the molecular geometry from X-ray determination, vibrational frequencies and gauge, including atomic orbital (GIAO) ¹H- and ³¹P-{¹H} NMR chemical shift values of the title compound (1) in the ground state, were calculated using the Hartree–Fock and density functional methods with the 6-31G(d, p) basis set. The calculated results show that the optimized geometries can well reproduce the crystal structures. Besides, the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. The predicted nonlinear optical (NLO) properties of the title compound are greater than those of urea. In addition, density functional theory (DFT) calculations of the molecular electrostatic potentials (MEPs), frontier molecular orbitals (FMOs) of the title compound were carried out at the B3LYP/6-31G(d) level of theory.     

Radiostability of Allantoin by Using Electron Spin Resonance Spectroscopy

The radiosterilization potential and dosimetric feature of allantoin were investigated through the molecular degradations produced after ultraviolet and gamma irradiation using electron spin resonance, infrared, and ultraviolet spectroscopies and thermal measurement techniques (differential thermal analysis and the glass transition temperature). Although ultraviolet-irradiated allantoin presents no electron spin resonance signal, gamma irradiation exhibited an electron spin resonance signal of triplet appearance. Room temperature and high-temperature line intensity and spectrum area data and their variations with applied microwave power, storage time, annealing time, annealing temperature, and applied radiation dose were analyzed by assuming the production of two different types of radicals having different spectroscopic and decay characteristics. Based on its relatively stable nature toward gamma and ultraviolet radiations, it was concluded that allantoin itself and the products containing it can be sterilized by gamma and/or ultraviolet radiations without creating a great loss in its beneficial effects in the allowed radiosterilization dose limits.     

Cytotoxic effect,enzyme inhibition,and in silico studies of some novel N-substituted sulfonyl amides incorporating 1,3,4-oxadiazol structural motif

Molecular Diversity - The acetylcholinesterase and carbonic anhydrase inhibitors (AChEIs and hCAIs) remain key therapeutic agents for many bioactivities such as anti-Alzheimer and antiobesity...     

Some Tauberian conditions for Cesàro summability method

Let u = (u _n ) be a sequence of real numbers whose generator sequence is Cesàro summable to a finite number. We prove that (u _n ) is slowly oscillating if the sequence of Cesàro means of (ω _n ^(m−1)(u)) is increasing and the following two conditions are hold: