Computational studies on optoelectronic and charge transfer properties of some perylene‐based donor‐π‐acceptor systems for dye sensitized solar cell applications

We report DFT studies on some perylene‐based dyes for their electron transfer properties in solar cell applications. The study involves modeling of different donor‐π‐acceptor type sensitizers, with perylene as the donor, furan/pyrrole/thiophene as the π‐bridge and cyanoacrylic group as the acceptor. The effect of different π‐bridges and various substituents on the perylene donor was evaluated in terms of opto‐electronic and photovoltaic parameters such as HOMO‐LUMO energy gap, λ_max, light harvesting efficiency(LHE), electron injection efficiency (Ø_inject), excited state dye potential (E^dye*), reorganization energy(λ), and free energy of dye regeneration (). The effect of various substituents on the dye–I₂ interaction and hence recombination process was also evaluated. We found that the furan‐based dimethylamine derivative exhibits a better balance of the various optical and photovoltaic properties. Finally, we evaluated the overall opto‐electronic and transport parameters of the TiO₂‐dye assembly after anchoring the dyes on the model TiO₂ cluster assembly.     

Solvent- and metal-free selective oxidation of thiols to disulfides using I2/DMSO catalytic system

We describe herein a simple, fast and inexpensive protocol for the oxidative coupling of thiols employing a stoichiometric amount of DMSO and iodine as the catalyst. Various aromatic disulfides were obtained in good to excellent yields in short reaction times at room temperature, while aliphatic disulfides were achieved in good yields when the reactions were conducted under microwave irradiation.     

Separation and identification of a new saponin from the flowers of Guaiacum officinale L

A triterpenoid saponin, guaianin O (1), oleanolic acid 3-O-{α-L-rhamnopyranosyl-(1 → 2)-[β-D-glucopyranosyl-(1 → 3)]-α-L-arabinopyranoside}-28- O-[β-D-glucopyranosyl]-ester, was isolated from the n-butanol extract of flowers of Guaiacum officinale L. The structural elucidation of 1 was accomplished by extensive studies of both one and two dimensional 1H, 13C-NMR spectra, the FAB mass spectrum, and alkaline and acid hydrolyses.     

Synthesis of zinc trisubstituted hydrazido complexes and ortho-metalation of 4-(dimethylamino)pyridine

The zinc hydrazide complexes [EtZn(N(SiMe(3))NMe(2))](2), [EtZn(N(Me)NMe(2))](4), and Zn(3)Et(4)(N(Et)NMe(2))(2) were synthesized by allowing excess hydrazine, HN(R)NMe(2), to react with diethyl zinc. The product of the reaction between ZnEt(2) and HN(i-Pr)NMe(2)ortho-metalated 4-(dimethylamino)pyridine (DMAP) at room temperature, producing the complex Zn[(NC(5)H(3)-p-NMe(2))ZnEt(N(i-Pr)NMe(2))](2). At elevated temperatures, Zn(3)Et(4)(N(Et)NMe(2))(2) also ortho-metalated DMAP, but [EtZn(N(Me)NMe(2))](4) did not. Single-crystal X-ray diffraction studies revealed that the hydrazide ligands in [EtZn(N(SiMe(3))NMe(2))](2) act as bridging mono-hapto amide ligands, and in Zn(3)Et(4)(N(Et)NMe(2))(2) and Zn[(NC(5)H(3)-p-NMe(2))ZnEt(N(i-Pr)NMe(2))](2) the hydrazide ligands are di-hapto.     

Analysis of two stacked cylindrical dielectric resonators in a TE₁₀₂ microwave cavity for magnetic resonance spectroscopy

The frequency, field distributions and filling factors of a DR/TE??? probe, consisting of two cylindrical dielectric resonators (DR1 and DR2) in a rectangular TE??? cavity, are simulated and analyzed by finite element methods. The TE(+++) mode formed by the in-phase coupling of the TE??(δ)(DR1), TE??(δ)(DR2) and TE??? basic modes, is the most appropriate mode for X-band EPR experiments. The corresponding simulated B(+++) fields of the TE(+++) mode have significant amplitudes at DR1, DR2 and the cavity's iris resulting in efficient coupling between the DR/TE??? probe and the microwave bridge. At the experimental configuration, B(+++) in the vicinity of DR2 is much larger than that around DR1 indicating that DR1 mainly acts as a frequency tuner. In contrast to a simple microwave shield, the resonant cavity is an essential component of the probe that affects its frequency. The two dielectric resonators are always coupled and this is enhanced by the cavity. When DR1 and DR2 are close to the cavity walls, the TE(+++) frequency and B(+++) distribution are very similar to that of the empty TE??? cavity. When all the experimental details are taken into account, the agreement between the experimental and simulated TE(+++) frequencies is excellent. This confirms that the resonating mode of the spectrometer's DR/TE??? probe is the TE(+++) mode. Additional proof is obtained from B?(x), which is the calculated maximum x component of B(+++). It is predominantly due to DR2 and is approximately 4.4 G. The B?(x) maximum value of the DR/TE??? probe is found to be slightly larger than that for a single resonator in a cavity because DR1 further concentrates the cavity's magnetic field along its x axis. Even though DR1 slightly enhances the performance of the DR/TE??? probe its main benefit is to act as a frequency tuner. A waveguide iris can be used to over-couple the DR/TE??? probe and lower its Q to ≈150. Under these conditions, the probe has a short dead time and a large bandwidth. The DR/TE??? probe's calculated conversion factor is approximately three times that of a regular cavity making it a good candidate for pulsed EPR experiments.     

Wave-function-based characteristics of hybrid mesons

We propose some extensions of the quark potential model to hybrids, fit them to the lattice data and use them for the purpose of calculating the masses, root mean square radii and wave functions at the origin of the conventional and hybrid charmonium mesons. We treat the ground and excited gluonic field between a quark and an antiquark as in the Born-Oppenheimer expansion, and use the shooting method to numerically solve the required Schrödinger equation for the radial wave functions; from these wave functions we calculate the mesonic properties. For masses we also check through a Crank Nichelson discretization. For hybrid charmonium mesons, we consider the exotic quantum number states with J ^PC = 0^+?, 1^?+ and 2^+?. We also compare our results with the experimentally observed masses and theoretically predicted results of the other models. Our results have implications for scalar form factors, energy shifts, magnetic polarizabilities, decay constants, decay widths and differential cross-sections of conventional and hybrid mesons.     

On the Constant Metric Dimension of Generalized Petersen Graphs P（n, 4）

In this paper,we consider the family of generalized Petersen graphs P(n,4).We prove that the metric dimension of P(n,4) is 3 when n ≡ 0(mod 4),and is 4 when n = 4k + 3(k is even).For n ≡ 1,2(mod 4) and n = 4k + 3(k is odd),we prove that the metric dimension of P(n,4) is bounded above by 4.This shows that each graph of the family of generalized Petersen graphs P(n,4)has constant metric dimension.     

Luciferin‐Regenerating Enzyme Mediates Firefly Luciferase Activation Through Direct Effects of D‐Cysteine on Luciferase Structure and Activity

Luciferin‐regenerating enzyme (LRE) contributes to in vitro recycling of D‐luciferin. In this study, reinvestigation of the luciferase‐based LRE assay is reported. Here, using quick change site‐directed mutagenesis seven T‐LRE (Lampyris turkestanicusLRE) mutants were constructed and the most functional mutant of T‐LRE (T⁶⁹R) was selected for this research and the effects of D‐ and L‐cysteine on T⁶⁹R T‐LRE‐luciferase‐coupled assay are examined. Our results demonstrate that bioluminescent signal of T⁶⁹R T‐LRE‐luciferase‐coupled assay increases and then reach equilibrium state in the presence of 5 mm D‐cysteine. In addition, results reveal that 5 mm D‐ and L‐cysteine in the absence of T⁶⁹R T‐LRE cause a significant increase in bioluminescence intensity of luciferase over a long time as well as decrease in decay rate. Based on activity measurements, far‐UV CD analysis, ANS fluorescence and DLS (Dynamic light scattering) results, D‐cysteine increases the activity of luciferase due to weak redox potential, antiaggregatory effects, induction of changes in conformational structure and kinetics properties. In conclusion, in spite of previous reports on the effect of LRE on luciferase bioluminescent intensity, the majority of increase in luciferase light output and time‐course originate from the direct effects of D‐cysteine on structure and activity of firefly luciferase.     

A review on potential development of flame retardant kenaf fibers reinforced polymer composites

Kenaf fibers have been extensively explored from the past few decades in polymer composites industries owing to its extensive adaptations, excellent properties together with its comparable mechanical properties to traditional glass fibers polymer composites. The combustibility or lowered flame retardancy hampered the diverse applications of kenaf fibers reinforced polymer composites, as it affects the mechanical strength and stiffness of composites during fire. Current review article intended to be a comprehensive source of published literature involving the flame retardants (FRs), types and applications of FRs and the fabrication of kenaf fibers reinforced polymer composites. This article will also provide a perfect data on the recent development of the FR kenaf fibers polymer composites with different FRs and explored its structural and semi‐structural industrial application for performing further research in this topic. Copyright © 2016 John Wiley & Sons, Ltd.