Mo (CO)6‐assisted Pd‐supported magnetic graphene oxide‐catalyzed carbonylation‐cyclization as an efficient way for the synthesis of 4(3H)‐quinazolinones

In this paper, a novel catalyst is introduced based on the immobilization of palladium on modified magnetic graphene oxide nanoparticles. The catalyst is characterized by several methods, including transmission electron microscopy, scanning electron microscopy, X‐ray fluorescence, vibrating‐sample magnetometer, Fourier transform‐infrared and dynamic light scattering (DLS) analysis. The activity of the catalyst was investigated in the synthesis of 4(3H)‐quinazolinones via Pd‐catalyzed carbonylation‐cyclization of N‐(2‐bromoaryl) benzimidamides by Mo (CO)₆. The Mo (CO)₆ is used as a carbon monoxide source for performing the reaction under mild conditions. The catalyst showed good reusability, and no change in activity was observed after 10 cycles of recovery.     

Existence of Solutions and Algorithms for Bilevel Vector Equilibrium Problems: An Auxiliary Principle Technique

The main goal of this paper is to introduce and study bilevel vector equilibrium problems. We first establish some existence results for solutions of vector equilibrium problems and mixed vector equilibrium problems. We study the existence of solutions of bilevel vector equilibrium problems by considering a vector Thikhonov-type regularization procedure. By using this regularization procedure and existence results for mixed vector equilibrium problems, we establish some existence results for solutions of bilevel vector equilibrium problems. By using the auxiliary principle, we propose an algorithm for finding the approximate solutions of bilevel vector equilibrium problems. The strong convergence of the proposed algorithm is also studied.     

Simple and rapid synthesis of ternary polyaniline/titanium oxide/graphene by simultaneous TiO<Subscript>2</Subscript> generation and aniline oxidation as hybrid materials for supercapacitor applications

This paper reports a simple methodology for the synthesis of a polyaniline/titanium oxide/graphene hybrid (Pani/TiO₂/GN) using a simple methodology, and their application as a supercapacitor electrode material for energy storage. The Pani/TiO₂/GN hybrid was prepared by a simple approach by simultaneous generation of Pani and TiO₂ in situ from aniline and titanium iso-propoxide, respectively, in the presence of GN under ice bath conditions. The incorporation of GN improved the electrical conductivity of Pani and helped to decrease the charge transfer resistance, whereas TiO₂ generation by an in situ method increased the surface area considerably and enhanced the capacitance of the Pani/TiO₂/GN hybrid. TEM showed that Pani and TiO₂ were well incorporated and coated on the GN successfully. The shift of the peaks in the FTIR spectrum and XRD pattern of the Pani/TiO₂/GN hybrid compared to their pure counterparts suggested that TiO₂ and Pani had been perfectly coated on the GN, and there was a strong interaction among Pani, GN, and TiO₂ particles. The electrochemical performance of the as-prepared Pani/TiO₂/GN hybrid electrode showed a high specific capacitance of 403.2 F g^?1 at a current density of 2 A g^?1 and excellent cycling stability for up to 1000 cycles. This suggested that the effective incorporation of GN and TiO₂ into Pani and the high surface area could simultaneously increase the electrochemical capacitance and cyclic stability of the Pani/TiO₂/GN hybrid, leading to superior electrochemical performance.

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Graphical abstract The electrochemical performance of as-prepared Pani/TiO₂/GN hybrid electrode showed a high specific capacitance of 403.2 F g^?-1 at a current density of 2 A g^?-1 and excellent cycling stability for up to 1000 cycles. This suggested that the effective incorporation of GN and TiO₂ into Pani and the high surface area could simultaneously increase the electrochemical capacitance and cycle stability of the Pani/TiO₂/GN hybrid, leading to superior electrochemical performance.

     

Convergent synthesis of carbonic anhydrase inhibiting bi-heterocyclic benzamides: Structure–activity relationship and mechanistic explorations through enzyme inhibition,kinetics, and computational studies

By using a convergent methodology, a novel series of N-arylated 4-yl-benzamides containing a bi-heterocyclic thiazole–triazole core was synthesized, and the structures of these hybrid molecules, 9a–k , were corroborated through spectral analyses. The in vitro studies of these multifunctional molecules demonstrated their potent carbonic anhydrase inhibition relative to the standard used. The kinetics mechanism was exposed by Lineweaver–Burk plots, which revealed that 9j inhibited carbonic anhydrase non-competitively by forming an enzyme-inhibitor complex. The inhibition constants K_i calculated from Dixon plots for this compound was 1.2 μM. The computational study was also persuasive with the experimental results, and these molecules disclosed good results of all scoring functions and interactions, which suggested a good binding to carbonic anhydrase. So, it was predicted from the inferred results that these molecules might be considered as promising medicinal scaffolds for various diseases related to the uncontrolled production of this enzyme.     

Electronic structures,bonding, and spin state energetics of biomimetic mononuclear and bridged dinuclear iron complexes: a computational examination

Structural Chemistry - Mononuclear and dinuclear iron complexes are found as key intermediates in many synthetic and biocatalytic reactions, since many of these species are transient and have high...     

Novel 1,2,3,4‐Tetrahydroquinazolinones via Reaction of 2‐Amino‐N‐substituted Benzamides and Dimethyl Acetylenedicarboxylate

Reaction of 2‐amino‐N‐substituted benzamides and dimethyl acetylenedicarboxylate (DMAD) in the presence of 1,8‐diazabicyclo[5.4.0]undec‐7‐ene (DBU) in H₂O at room temperature led to the formation of novel 1,2,3,4‐tetrahydroquinazolinones.     

Numerical study of boundary layer transition in flowing film evaporation on horizontal elliptical cylinder

A numerical study of the onset of longitudinal transition between turbulent and laminar regimes during the evaporation of a water film is presented. These water film streams along a horizontal elliptical tube under the simultaneous effects of gravity, pressure gradients, caused by the vapor flow and curvature, and viscous forces. At the interface of water vapor, the shear stress is supposed to be negligible. Outside the boundary layer, the vapor phase velocity is obtained from potential flow. In the analysis Von Karmans turbulence model is used and the inertia and convection terms are retained. Transfers equations are discretised by using the implicit Keller method. The effects of an initial liquid flow rate per unit of length, Froude number, temperature difference between the wall and the liquid–vapor interface and ellipticity on the transition position have been evaluated. The transition criterion has been given in term of the critical film Reynolds number (Re)_C.