Theoretical study of a conjugated aromatic molecular wire

In this study, an organic conjugated molecule, 4,4′-[ethane-1,2-diylidenedi(nitrilo)] dibenzenthiol designed and is proposed as a molecular wire. Structural and electronic responses of this aromatic molecular wire to the static electric field with intensities −1.6 × 10⁻² to +1.6 × 10⁻² a.u., are studied using the DFT-B3LYP/6-31G* level of theory. Natural bond orbital atomic charge analysis shows that the imposition of static external electric field induces polarization—localization of charge on the two ends of molecule, especially on considered terminal contact sulfur atoms. The frontier molecular orbitals (MOs) energy levels including the highest occupied MO (HOMO) and the lowest unoccupied MO (LUMO) and the HOMO–LUMO gap (HLG) values are modified by the static electric field as well. The electric dipole moment and polarizability of the proposed molecular wire under the studied electric field strengths are considerably increased. The current–voltage characteristic curve is estimated for the proposed molecular wire.     

Module amenability of the second dual and module topological center of semigroup algebras

In this paper we define the module topological center of the second dual $\mathcal{A}^{**}$ of a Banach algebra $\mathcal{A}$ which is a Banach $\mathfrak{A}$ -module with compatible actions on another Banach algebra $\mathfrak{A}$ . We calculate the module topological center of ? ¹(S)^**, as an ? ¹(E)-module, for an inverse semigroup S with an upward directed set of idempotents E. We also prove that ? ¹(S)^** is ? ¹(E)-module amenable if and only if an appropriate group homomorphic image of S is finite.     

On the solution of time-fractional dynamical model of Brusselator reaction-diffusion system arising in chemical reactions

Fractional Brusselator reaction-diffusion system (BRDS) is used for modeling of specific chemical reaction-diffusion processes. It may be noted that numerous models in nonlinear science are defined by fractional differential equations (FDEs) in which an unknown function appears under the operation of a fractional-order derivative. Even though many researchers have studied the applicability and practicality of this model, the analytical approach of this model is rarely found in the literature. In this investigation, a novel semi-analytical technique called fractional reduced differential transform method (FRDTM) has been applied to solve the present model, which is characterized by the time-fractional derivative (FD). Obtained outcomes are compared with the solution of other existing methods for a particular case. Also, the convergence analysis of this model has been studied here.     

Phase space analysis of interacting dark energy in f(T) cosmology

In this paper, we examine the interacting dark energy model in f(T) cosmology. We assume dark energy as a perfect fluid and choose a specific cosmologically viable form f(T) = ????T. We show that there is one attractor solution to the dynamical equation of f(T) Friedmann equations. Further we investigate the stability in phase space for a general f(T) model with two interacting fluids. By studying the local stability near the critical points, we show that the critical points lie on the sheet u* = (c ? 1)v* in the phase space, spanned by coordinates (u, v, ??, T). From this critical sheet, we conclude that the coupling between the dark energy and matter c ?? (?2, 0).     

Approximate solution for acoustic scattering by a nonlinear composite beam

Nonlinear Dynamics - Dynamic behavior of a nonlinear composite beam under the action of acoustic incident waves is analyzed in this paper. Frequency responses are obtained in primary resonance...     

Synthesis,tautomeric stability,spectroscopy and computational study of a potential molecular switch of (Z)-4-(phenylamino)pent-3-en-2-one

The (Z)-4-(phenylamino) pent-3-en-2-one (PAPO) was synthesised applying carbon-based solid acid and described by experimental techniques. Calculated results reveal that its keto-amine form is more stable than its enol-imine form. A relaxed potential energy surface scan has been accomplished based on the optimised geometry of NH tautomeric form to depict the potential energy barrier related to intramolecular proton transfer. The spectroscopic results and theoretical calculations demonstrate that the intramolecular hydrogen bonding strength of PAPO is stronger than that in 4-amino-3-penten-2-one)APO(. In addition, molecular electrostatic potential, total and partial density of stats (TDOS, PDOS) and non-linear optical properties of the compound were studied using same theoretical calculations. Our calculations show that the title molecule has the potential to be used as molecular switch.     

Synthesis, Characterization, Photoluminescence and Photocatalytic Properties of CeO2 Nanoparticles by the Sonochemical Method

Uniform CeO₂ nanoparticles were synthesized via a facile sonochemical reaction between ceric ammonium nitrate and ammonia. Nanoparticles were synthesized via a surfactant free reaction at room temperature in solvent of water. Products were characterized using X-ray diffraction, scanning electron microscopy, photoluminescence (PL) spectroscopy, and energy dispersive X-ray analysis. The effect of different parameters such as precursor, power of pulsation, surfactant and reaction time on the morphology of the products was investigated. It was found that the as-obtained CeO₂ nanoparticles exhibit a strong PL peak at 381 nm at room temperature that can be ascribed to the high level transition in the CeO₂ semiconductor. The photocatalytic behavior of CeO₂ nanoparticles was evaluated using the degradation of a methyl orange aqueous solution under ultraviolet light irradiation. The results show that CeO₂ nanoparticles are promising materials with excellent performance in photocatalytic applications.     

Fast and Efficient Reductive Amination of Aldehydes by NaBH4/B(OH)3 and NaBH4/Al(OH)3

Reductive amination a variety of aldehydes and anilines to their corresponding secondary amines were carried out with NaBH₄/B(OH)₃ and NaBH₄/Al(OH)₃ as new reducing systems in CH₃CN at room temperature in high to excellent yields of products (90‐96%).