Quantum calculations of vibrational harmonic energy transfer in collinear collisions of X2Y2 + A and X2Y2 + A2

Quantum calculations of translational-vibrational energy transfer in atom-four-atom and diatom-four-atom collinear collisions are reported. Energy transfer shows a strong dependence on the reduced mass of the collision system and on whether the incoming particle is an atom or a molecule. Atom-molecule collisions are more efficient for energy transfer purposes.     

Charge carrier mobility,photovoltaic, and electroluminescent properties of anthracene‐based conjugated polymers bearing randomly distributed side chains

This article reports on the synthesis, characterization, and properties of various anthracene‐containing poly (p‐phenylene‐ethynylene)‐alt‐poly(p‐phenylene‐vinylene) (PPE‐PPV) polymers (AnE‐PVs) bearing statistical distributions of various side chains. Primarily, the ratio of linear octyloxy and branched 2‐ethylhexyloxy side chains at the poly(p‐phenylene vinylene) (PPV) parts was varied, leading to the polymers stat, stat1, and stat2. Furthermore, polymers also containing asymmetric substituted PPV and poly(p‐phenylene ethynylene) units (bearing methoxy and 2‐ethylhexyloxy side chains) were prepared yielding stat3, stat4, and stat5. These materials exhibit a broad variation in their photovoltaic properties. It is once more shown that side chains and their distribution can crucially affect the photovoltaic device performance. The introduction of units with asymmetric substitution into these systems seems to be harmful for their utilization in photovoltaic applications. Organic field‐effect transistors were fabricated to investigate hole mobilities in these new materials. Large variance was observed, falling in the range of almost two orders of magnitude, indicating rather different π–π stacking behavior of the polymer backbones owing to side‐chain modifications. Moreover, a selection of the new polymeric systems was investigated regarding their potential for light‐emitting diode (LED) applications. Polymer LEDs using the polymers AnE‐PVstat, ‐stat3, ‐stat4, and ‐stat5, as the active layer showed turn‐on voltage of ～2 V and exhibited red light emission. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012     

Preparation and characterization of conducting polyaniline layered magnetic nano composite polymer particles

Considering the application potentials of organic materials possessing both conducting and ferromagnetic functions in various electronic devices, an attempt was made to prepare conducting polyaniline (PANI) layered magnetic nano composite polymer particles. Two routes were used to modify magnetic Fe₃O₄ core particles. In one route, seeded emulsion polymerization of methyl methacrylate (MMA) was carried out in presence of nano‐sized Fe₃O₄ core particles. In another route, cross‐linker ethyleneglycol dimethacrylate (EGDM) was used in addition to MMA. The modified composite particles were named as Fe₃O₄/PMMA and Fe₃O₄/P(MMA‐EGDM), respectively. Finally, seeded chemical oxidative polymerization of aniline was carried out in the presence of Fe₃O₄/PMMA and Fe₃O₄/P(MMA‐EGDM) composite seed particles to obtain Fe₃O₄/PMMA/PANI and Fe₃O₄/P(MMA‐EGDM)/PANI composite polymer particles. The modification of Fe₃O₄ core particles was confirmed by electron micrographs, FTIR, UV–visible spectra, X‐ray photoelectron spectra, X‐ray diffraction pattern and thermogravimetric analyses. A comparative study showed that crosslinking of intermediate shell improved the magnetic susceptibility and electrical conductivity of PANI layered magnetic nano composite particles. Copyright © 2013 John Wiley & Sons, Ltd.     

2-Pyridyl-benzimidazole-Pd(II)/Pd(0) Supported on Magnetic Mesoporous Silica: Aerobic Oxidation of Benzyl Alcohols/Benzaldehydes and Reduction of Nitroarenes

Catalysis Surveys from Asia - 2-(2-Pyridyl)benzimidazole (PyBzIm) was supported onto magnetic mesoporous silica, Fe3O4@SiO2@SBA-15 via the click chemistry. The supported ligand was treated with...     

Loganin Alleviates Gout Inflammation by Suppressing NLRP3 Inflammasome Activation and Mitochondrial Damage

Gout is a type of inflammatory arthritis caused by the deposition of monosodium uric acid (MSU) crystals in tissues. The etiology of gout is directly linked to the NLRP3 inflammasome, since MSU crystals are NLRP3 inflammasome activators. Therefore, we decided to search for a small-molecule inhibitor of the NLRP3 inflammasome for the prevention of gout inflammation. We found that loganin suppressed MSU crystals-induced caspase-1 (p20) and interleukin (IL)-1β production and apoptosis-associated speck-like protein containing a caspase recruitment domain (ASC) specks formation in mouse primary macrophages, showing its ability to inhibit the NLRP3 inflammasome. In an air pouch inflammation model, oral administration of loganin to mice prevented MSU crystals-induced production of mature IL-1β and IL-18 in air pouch exudates, resulting in decreased neutrophil recruitment. Furthermore, oral administration of loganin suppressed MSU crystals-induced gout inflammation in a mouse foot gout model, which was accompanied by the inhibition of the NLRP3 inflammasome. Loganin blocked de novo synthesis of mitochondrial DNA in air pouches and foot tissues injected with MSU crystals. Consistently, loganin prevented MSU crystals-induced mitochondrial damage in macrophages, as it increased mitochondrial membrane potential and decreased the amount of mitochondrial reactive oxygen species. These data demonstrate that loganin suppresses NLRP3 inflammasome activation by inhibiting mitochondrial stress. These results suggest a novel pharmacological strategy to prevent gout inflammation by blocking NLRP3 inflammasome activation and mitochondrial dysfunction.     

Two-dimensional agnor evaluation as a prognostic variable in urinary bladder carcinoma: a different approach via total agnor area/nucleus area per cell

Traditional criterions are not sufficient to predict accurately the recurrence of transitional cell carcinoma of the urinary bladder. Therefore, we aimed to evaluate the AgNORs via total AgNOR area/nucleus area (TAA/NA) for each cell as a prognostic parameter, in TCC of urinary bladder. Tumor tissues of 20 consecutive cases of male bladder cancer patients were divided into two groups as middle differentiated (LG) and high grade (HG). The extra-tumoral tissue (ETT) samples of 10 males served as control group. A second control group (HC) consisted of five healthy and normal bladder tissue samples. The 3 microm of sections from each paraffin embedded tumoral, extra-tumoral and normal tissue samples served as patient and control groups. After deparaffinization and rehydratation steps, silver (AgNO(3)) staining of nucleolar organizer regions-associated proteins (AgNORs) was performed. Instead of Giemsa stain, we used Hematoxylin for contra staining. The images of the 100 analyzable nuclei from each tissue sample, transferred by means of a video camera and video capture card from microscope and recorded onto a computer. Software was prepared in Delphi language for analysis. Mean (E+02) TAA/NA values of HC, ETT, LG and HG groups were 6.97+2.80, 5.70+1.82, 7.80+3.22 and 9.24+3.88, respectively. Statistical comparisons have shown significant differences between all groups.In conclusion, mean TAA/NA per cell has a potential to be a prognostic parameter. Therefore, further evaluation of big patient series will be useful.     

Constrained‐Geometry Bisphosphazides Derived from 1,8‐Diazidonaphthalene: Synthesis,Spectroscopic Characteristics,Structural Features,and Theoretical Investigations

Investigations on the Staudinger reaction between 1,8‐diazidonaphthalene and phosphorous(III) building blocks, a key step in the synthesis of superbasic bisphosphazene proton sponges, yielded a set of bisphosphazides with a constrained geometry 1,8‐disubstituted naphthalene backbone. This compound class has attracted our interest not only due to their surprisingly high stability, but in particular because of their theoretically predicted basicity in the range of their bisphosphazene analogues that can be referred to the constrained geometry interaction of two highly basic nitrogen atoms. Eleven new bisphosphazides bearing simple P‐amino groups as well as P‐guanidino substituents, azaphosphatrane moieties, P₂ building blocks, or chiral P‐amino substituents derived from L ‐proline are presented. They were studied concerning their spectroscopic properties and partly also their chromophoric and structural features. In the case of the pyrrolidino‐substituted TPPN(2N₂) (TPPN=1,8‐bis(trispyrrolidinophosphazenyl)naphthalene), the stepwise nitrogen elimination is investigated theoretically and experimentally, which led to the isolation and structural characterization of TPPN(1N₂) bearing a phosphazide and a phosphazene functionality in one molecule. Attempts to protonate the obtained bisphosphazides and to prove the computationally predicted pK_BH⁺ values through NMR titration reactions resulted in their decay, which again was rationalized by theoretical calculations. Altogether we present the so far most extensive spectroscopic, structural and theoretical investigation of constrained geometry bisphosphazides and their Brønsted and Lewis basic properties.     

Investigation of energy and structural changes of Lin (n=3, 4) microclusters based on temperature

The energy and structural changes of lithium microclusters based on temperature has been investigated by using Molecular-Dynamic simulation Method. Two and three-body interacted semi-empiric potential energy formula that characterized the interaction has been used. It has been calculated that the dissociation of atoms from cluster has started after 1300 K for Li₃ and 1350 K for Li₄, respectively. Dissociations at the fixed temperatures are very close to the expected values of the lithium metal. Additionally, it has been observed that Li₄ microclusters above 1000 K and Li₃ clusters above 700 K temperatures have steady structures in two different energy values.