Characterization of new Pt(IV)–thiazole complexes: Analytical,spectral, molecular modeling and molecular docking studies and applications in two opposing pathways

New thiazole derivatives were synthesized and fully characterized, then coordinated with PtCl₄ salt. Also, the newly synthesized Pt(IV) complexes were investigated analytically (elemental and thermogravimetric analyses), spectrally (infrared, UV–visible, mass, ¹H NMR, ¹³C NMR, X‐ray diffraction) as well as theoretically (kinetics, modeling and docking). The data extracted led to the establishment of the best chemical and structural forms. Octahedral geometry was the only formula proposed for all complexes, which is favorable for d⁶ systems. The molecular ion peaks from mass spectral analysis coincide with all analytical data, confirming the molecular formula proposed. X‐ray diffraction (XRD) and scanning electron microscopy (SEM) allowed discrimination of features between crystalline particles and other amorphous morphology. By applying Gaussian09 as well as HyperChem 8.2 programs, the best structural forms were obtained, as well as computed significant parameters. Computed parameters such as softness, hardness, surface area and reactivity led us towards application in two opposing pathways: tumor inhibition and oxidation activation. The catalytic oxidation for CO was conducted over PtO₂, which was yielded from calcination of the most reactive complex. The success of catalytic role for synthesized PtO₂ was due to its particulate size and surface morphology, which were estimated from XRD patterns and SEM images, respectively. The antitumor activity was tested versus HCT‐116 and HepG‐2 cell lines. Mild toxicity was recorded for two of the derivatives and their corresponding complexes. This degree of toxicity is more favorable in most cases, due to exclusion of serious side effects, which is coherently attached with known antitumor drugs.     

Validated Infeasible Interior-Point Predictor–Corrector Methods for Linear Programming

Many problems arising in practical applications lead to linear programming problems. Hence, they are fundamentally tractable. Recent interior-point methods can exploit problem structure to solve such problems very efficiently. Infeasible interior-point predictor–corrector methods using floating-point arithmetic sometimes compute an approximate solution with duality gap less than a given tolerance even when the problem may not have a solution. We present an efficient verification method for solving linear programming problems which computes a guaranteed enclosure of the optimal solution and which verifies the existence of the solution within the computed interval.     

Near-barrier fusion reactions induced by α on197Au,193Ir,191Ir,185Re,181Ta,121Sb and69Ga nuclei

Fusion-evaporation cross-sections for the α-induced reactions upon¹⁹⁷Au,¹⁹³Ir,¹⁹¹Ir,¹⁸⁵Re,¹⁸¹Ta,¹²¹Sb and⁶⁹Ga nuclei at bombarding energies near the Coulomb barrier have been measured by off-line observation of the γ-rays emitted in the radioactive decay of the residual nuclei using stacked foil technique. The total fusion cross-section for the systems have been compared with simple statistical model calculations using the code ALICE/91 as well as with the coupled channel calculations that include the β₂ and ν₄ slatic deformations and dynamic couplings of the vibrational/rotational states of the target and the projet tile using the code CCDEF.     

Application of N,N‐bis(diphenylphosphino)aniline palladium(II) complexes as pre‐catalysts in Heck coupling reactions

Palladium(II) complexes with N,N‐bis(diphenylphosphino)aniline ligands catalyse the Heck reaction between styrene and aryl bromides, affording stilbenes in good yield. The structures of two of the complexes used as pre‐catalysts have been determined by single‐crystal X‐ray diffraction. Copyright © 2007 John Wiley & Sons, Ltd.     

A Numerical Calculation for Electron Impact Excitation of Copper

The scattering of electrons by atomic copper has been studied using Born approximation and the concept of the generalized oscillator strength (GOS). Differential and total cross-sections for the excitation of the 3d¹⁰ 4p² P state are calculated at incident energies of 100 eV and are compared with other available experimental and theoretical data. The agreement between our calculation for the differential cross-section and the available experimental results is fairly good at the forward angles, while the agreement at large angles is poor. The calculated total cross-sections are compared with the experimental data and those predicted by several theories. It is found that our calculation for the total cross-sections are in a good agreement with the close coupling calculation of Msezane and Henry (1986a, Physical Review A 33, 1631) for incident energies greater than 20 eV. The integrated cross-section measurements of Ismail and Teubner (1995, Journal of Physics B: Atomic, Molecular and Optical Physics 28, 4164) are in good agreement with the present calculation.     

Embedded diagonally implicit Runge–Kutta–Nystrom 4(3) pair for solving special second-order IVPs

In this paper, third-order 3-stage diagonally implicit Runge–Kutta–Nystrom method embedded in fourth-order 4-stage for solving special second-order initial value problems is constructed. The method has the property of minimized local truncation error as well as the last row of the coefficient matrix is equal to the vector output. The stability of the method is investigated and a standard set of test problems are tested upon and comparisons on the numerical results are made when the same set of test problems are reduced to first-order system and solved using existing Runge–Kutta method. The results clearly shown the advantage and the efficiency of the new method.     

Dynamics of Random One-Dimensional ±J Systems

Finite chains of a two-state random Potts spin model with periodic boundary conditions are studied within Glauber dynamics. The spin exchange is assumed random with frustration between ferro and antiferromagnetic values (±J). Time-dependent fluctuations are induced by periodic temperature oscillations. Master type differential equations for spin correlation functions are solved within linear response theory. The spectrum of relaxation times are calculated at different temperatures. The ±J Potts glass chains undergo a zero temperature phase transition. The barriers against inversion of the spin chain take only two values; 0 and 2|J|. The temperature behaviour of specific heat is characterized by rounded peaks. The frequency dependence displays two plateaus for the real part of specific heat and two corresponding peaks for the imaginary part. The dynamic specific heat is not affected by the longest relaxing mode like susceptibility. The time separation of the modes is demonstrated by the Cole-Cole plots.     

Solid state NMR characterization of formation of poly(ϵ‐caprolactone)/maghnite nanocomposites by in situ polymerization

Results of multinuclear MAS NMR spectroscopy are reported for poly (ε‐caprolactone)/maghnite nanocomposite formation, with ε‐caprolactone in situ polymerized in the presence of maghnite, a proton exchanged montmorillonite clay. Exfoliated and intercalated materials with different maghnite loading in the range 3–15 wt % were investigated. ¹H NMR evidences Brønsted acid hydroxyl groups in the silicate layers and shows that their broad signal at 7.6 ppm present in the parent clay disappears in the nanocomposite material. ²⁷Al MAS NMR results show that beside the hexacoordinated aluminum signal, two additional peaks corresponding to two different tetrahedral Al sites are present in the clay framework. The NMR signal intensity of only one of them was found to be affected in the nanocomposites compared with the parent maghnite, suggesting that these specific aluminum sites are the reactive ones at the initial stages of the polymerization. However almost no changes occurred in the ²⁹Si NMR spectra, confirming that the polymer grafting, as indicated earlier by atomic force microscopy, took place on the aluminum tetracoordinated sites rather than on the silicon sites. A mechanism of maghnite surface catalyzed polymerization of ε‐caprolactone was proposed, involving Brønsted and Lewis acid sites. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 3060–3068, 2007     

Tetradecanol dehydrogenation over CuO catalyst supported on BaO, CaO and MgO

Bimetallic Cu/Mg, Ca, Ba mixed oxide compounds acted as catalyst in the dehydrogenation of tetradecanol into tetradecanal, and were characterized by thermal gravimetric analysis, surface area, X-ray diffraction, temperature-programmed reduction and desorption of CO₂. Alkaline earth oxides increased the total basic site concentration in the order of Mg>Ca>Ba. A correlation was found between the total basic site concentration and initial dehydrogenation rate. This revised version was published online in June 2006 with corrections to the Cover Date.