A Facile Diversity‐Oriented Multicomponent One‐Pot Synthesis of 3‐Amino‐6,7‐dihydrobenzo[c]thiophen‐4(5H)‐one Derivatives from α‐Oxo‐N,S‐ketene Acetal

A convenient one‐pot multicomponent method for the preparation of 3‐amino‐6,7‐dihydrobenzo[c]thiophen‐4(5H)‐one derivative has been developed. Reaction of 1,3‐cyclohexanedione and phenyl isothiocynate gave α‐oxo‐N,S‐ketene acetal that were reacted in situ with 2‐chloromethylquniazoline‐4‐one derivatives, in the presence of sodium hydride to afford the target compound in reasonable overall yields.     

Oxidative fragmentation of oxiranes to nitriles with hypervalent iodine(V) reagents in aqueous ammonia

Oxiranes undergo oxidative fragmentation when treated with hypervalent iodine(V) reagents particularly o-iodoxybenzoic acid in aqueous ammonia to give nitriles. The reaction goes via the formation of 1, 2-amino alcohols as intermediates followed by C-C bond cleavage.     

A simple CdS nanoparticles cascading approach for boosting N3 dye/ZnO nanoplates DSSCs overall performance

Enhanced photosensitization in presence of CdS nanoparticles is achieved in electrochemically deposited ZnO nanoplates and N3 loaded dye-sensitized solar cells. Chemically embedded CdS nanoparticles act as a sandwiching layer between ZnO nanoplates and dye molecules by overcoming current limiting serious Zn²⁺/dye insulating complex formation and CdS photo-corrosion issues. The X-ray diffraction and the scanning electron microscopy confirm the ZnO with vertically aligned nanoplates, perpendicular to the substrate surface. Amorphous CdS is monitored using electron dispersive X-ray analysis. The low and high resolution transmission electron microscope images confirm the presence of CdS nanoparticles over ZnO nanoplates which later is supported by an increase in optical absorbance and shift in band edge. About 400% increase in solar conversion efficiency with this cascade arrangement is achieved when compared with without CdS which could be fascinating while designing solid state solar cells in presence of suitable p-type layer.     

Addition of multiwalled carbon nanotube and graphene nanosheet in cobalt oxide film for enhancement of capacitance in electrochemical capacitors

In order to enhance the capacitance of electrochemical capacitors, multiwalled carbon nanotubes (MWCNTs) and graphene nanosheets (GNS) were added to cobalt oxide (Co₃O₄) paste. The composite film based on Co₃O₄/MWCNT/GNS (95:4:1 wt%) exhibited a capacitance of 294 F/g while the capacitance of Co₃O₄/MWCNT (95:5 wt%) and pure Co₃O₄ film is 205 and 163 F/g, respectively. The enhanced capacitance of Co₃O₄/MWCNT/GNS composite film was attributed to the electrochemical contributions of the Co₃O₄ nanoparticle attached to the GNS as well as their significantly increased specific surface areas by MWCNTs. Furthermore, the composite films showed faradaic redox capacitive behavior to double-layer capacitive behavior due to the different nanostructures of the composites.     

CsF promoted rapid synthesis of spirooxindole-pyran annulated heterocycles at room temperature in ethanol

A newer, versatile, and straightforward synthetic strategy for the construction of functionalized spirooxindole-pyran annulated heterocycles is described. The procedure is based on CsF-promoted rapid tandem Knoevenagel-Michael-Cyclocondensation reaction of isatin, malononitrile, and 4-hydroxycoumarin/barbituric acids/pyrazolone at room temperature in ethanol. This methodology has various advantages like easy operational, excellent yields within short reaction time (3-25 min), and simple isolation of products. The CsF has a dual role as a base and carbonyl activator.     

High energy heavy ion tracks in bubble detectors

Bubble detectors which are commonly used as neutron detectors have been demonstrated through this study to be good detectors for registration of high energy heavy ion tracks. Large size bubble detectors made in China Institute of Atomic Energy were irradiated to heavy ions Ar and C up to 650 MeV/u and 400 MeV/u, respectively. Very clear features of stringy tracks of high energy heavy ions and their fragmentations are manifested and distinguishable. A single track created by a specific high energy heavy ion is composed of a line of bubbles, which is visible by naked eyes and retained for months wihhout reduction in size. The creation of heavy ion tracks in bubble detectors is governed by a threshold whose essence is approximately a critical value of energy loss rate (dE/dX)_c similar to that of etch track detectors. Ranges of heavy ions in bubble detectors are apparent and predictable by existing formulas. Identification of high energy heavy ions and the applications to heavy ion physics, cosmic rays, exotic particles and cancer therapy monitoring are obviously promising. The experimental and theoretical aspects of high energy heavy ion tracks in bubble detectors as well as the expectable applications are presented and discussed.     

Binding site characterization of G protein-coupled receptor by alanine-scanning mutagenesis using molecular dynamics and binding free energy approach: application to C-C chemokine receptor-2 (CCR2)

The C-C chemokine receptor 2 (CCR2) was proved as a multidrug target in many diseases like diabetes, inflammation and AIDS, but rational drug design on this target is still lagging behind as the information on the exact binding site and the crystal structure is not yet available. Therefore, for a successful structure-based drug design, an accurate receptor model in ligand-bound state is necessary. In this study, binding-site residues of CCR2 was determined using in silico alanine scanning mutagenesis and the interactions between TAK-779 and the developed homology model of CCR2. Molecular dynamic simulation and Molecular Mechanics-Generalized Born Solvent Area method was applied to calculate binding free energy difference between the template and mutated protein. Upon mutating 29 amino acids of template protein and comparison of binding free energy with wild type, six residues were identified as putative hot spots of CCR2.     

A numerical study of crack tip constraint in ductile single crystals

In this work, the effect of crack tip constraint on near-tip stress and deformation fields in a ductile FCC single crystal is studied under mode I, plane strain conditions. To this end, modified boundary layer simulations within crystal plasticity framework are performed, neglecting elastic anisotropy. The first and second terms of the isotropic elastic crack tip field, which are governed by the stress intensity factor K and T-stress, are prescribed as remote boundary conditions and solutions pertaining to different levels of T-stress are generated. It is found that the near-tip deformation field, especially, the development of kink or slip shear bands, is sensitive to the constraint level. The stress distribution and the size and shape of the plastic zone near the crack tip are also strongly influenced by the level of T-stress, with progressive loss of crack tip constraint occurring as T-stress becomes more negative. A family of near-tip fields is obtained which are characterized by two terms (such as K and T or J and a constraint parameter Q) as in isotropic plastic solids.     

Characteristics of heavy ion tracks in bubble detectors

Characteristics of tracks created by heavy ions in bubble detectors have been studied in detail by using four types of super long (23 cm), self-made bubble detectors and six species of high energy heavy ions: ¹²C, ²⁸Si, ⁴⁰Ar, ⁵⁶Fe, ⁸⁴Kr and ¹³²Xe. The following characteristics of heavy ion tracks in bubble detectors have been recognized:

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