Molecular engineering of the electronic,structural, and electrochemical properties of nanostructured 1-methyl-4-phenyl 1,2,4 triazolium-based [PhMTZ][X<Subscript>1–10</Subscript>] ionic liquids through anionic changing

In the present work, molecular engineering of the physicochemical characteristics of ion pairing in 1-methyl-4-phenyl 1,2,4 triazolium-based ionic liquids [PhMTZ][X] (X_1–10 = CH₃CO₂ ^?, Cl^?, NO₃ ^?, CF₃CO₂ ^?, BF₄ ^?, ClO₄ ^?, N(CN)₂ ^?, PF₆ ^?, NTf₂ ^?, and C(CN)₃ ^?) are explored using at M06-2X/6–311++G(d,p) level. The binding Gibbs free energy of ion pairs are reevaluated using ab initio MP2 method and dispersion corrected M06-2X-D3, B2PLYP, B2PLYP-D, and mPW2PLYP-D functionals. Comparison of Gibbs free bottom electrodes (BEs) calculated by B2PLYP and B2PLYP-D functionals reveals that the contribution of dispersion energy to the total BEs vary from 9% for X1 to 17% for X = 10. Besides, the range of the dispersion contribution estimated by M06-2X-D3 functional is found to be 0.6% for X₂ to 5% for X₃. The Gibbs free BEs in solvent media, Gibbs free energy and enthalpy of formation, electrochemical windows, anodic and cathodic stability, volumetric and electron density properties, charge transfer values, and electrostatic maps are evaluated.     

Gaussian free field in the background of correlated random clusters,formed by metallic nanoparticles

The effect of metallic nano-particles (MNPs) on the electrostatic potential of a disordered 2D dielectric media is considered. The disorder in the media is assumed to be white-noise Coulomb impurities with normal distribution. To realize the correlations between the MNPs we have used the Ising model with an artificial temperature T that controls the number of MNPs as well as their correlations. In the T → 0 limit, one retrieves the Gaussian free field (GFF), and in the finite temperature the problem is equivalent to a GFF in iso-potential islands. The problem is argued to be equivalent to a scale-invariant random surface with some critical exponents which vary with T and correspondingly are correlation-dependent. Two type of observables have been considered: local and global quantities. We have observed that the MNPs soften the random potential and reduce its statistical fluctuations. This softening is observed in the local as well as the geometrical quantities. The correlation function of the electrostatic and its total variance are observed to be logarithmic just like the GFF, i.e. the roughness exponent remains zero for all temperatures, whereas the proportionality constants scale with T ? T _c . The fractal dimension of iso-potential lines (D _f ), the exponent of the distribution function of the gyration radius (τ _r ), and the loop lengths (τ _l ), and also the exponent of the loop Green function x _l change in terms of T ? T _c in a power-law fashion, with some critical exponents reported in the text. Importantly we have observed that D _f (T) ? D _f (T _c ) ~ 1/√ξ(T), in which ξ(T) is the spin correlation length in the Ising model.     

A novel three-component reaction for the synthesis of 3-aryl-4H-benzo [1,4] oxazin-2-amine

A high yielding and fast method for the synthesis of 3-aryl-4H-benzo [1,4] oxazin-2-amine via one-pot, three component reaction of an aromatic aldehyde, isocyanide and o-aminophenol using p-toluene sulfonic acid as a catalyst is described.     

Organic synthesis in water: a green protocol for the synthesis of 2-(cyclohexylamino)-3- aryl- indeno[1,2-b]furan-4-ones

Aldehydes, 1,3-indandione and cyclohexylisocyanide undergo smooth coupling-cyclization in water to produce the corresponding 2-(cyclohexylamino)-3-aryl- indeno [1,2-b] furan-4-ones in good yields. Water was used as a solvent to avoid the use of other highly toxic and environmentally unfavorable solvents for this synthesis.

---

Graphical Abstract  A simple and efficient synthesis of 2-(cyclohexylamino)-3-aryl- indeno[1,2-b]furan-4-ones was achieved via a one-pot three-component reaction of cyclohexylisocyanide, aldehydes, and 1,3-indandione in water for 5 h in good yields. zFX

     

Ultrasound-promoted greener synthesis of aryl-14-H-dibenzo[a,j]xanthenes catalyzed by NH4H2PO4/SiO2 in water

Silica supported ammonium dihydrogen phosphate (NH(4)H(2)PO(4)/SiO(2)) is found to be a recyclable heterogeneous catalyst for a rapid and efficient synthesis of various aryl-14-H-dibenzo[a,j]xanthenes with excellent yields using ultrasonic irradiation. The present methodology offers several advantages such as excellent yields, simple procedure, short reaction times and milder conditions.     

A simulation study on p-doping level of polymer host material in P3HT:PCBM bulk heterojunction solar cells

In this study,we investigate the influence of doping on the charge transfer and device characteristics parameters in the bulk heterojunction solar cells based on poly(3-hexylthiophene)(P3HT) and a methanofuUerene derivative(PCBM).Organic semiconductors are also known to be not pure and they have defects and impurities,some of them are being charged and act as p-type or n-type dopants.Calculations of the solar cell characteristics parameters versus the p-doping level have been done at three different n-dopings(N_d) that consist of 5 × 10~(17) cm~(-3),10~(18) cm~(-3),and 5 × 10~(18) cm~(-3).We perform the analysis of the doping concentration through the drift-diffusion model,and calculate the current and voltage doping dependency.We find that at three different n-dopant levels,optimum p-type doping is about N_p = 6 × 10~(18) cm~(-3).Simulation results have shown that by increasing doping level,V_(oc) monotonically increases by doping.Cell efficiency reaches its maximum at somewhat higher doping as FF has its peak at N_p = 3 × 10~(18) cm~(-3).Moreover,this paper demonstrates that the optimum value for the p-doping is about N_p = 6 × 10~(18) cm~(-3) and optimum value for n-dopant is N_d = 10~(18) cm~(-3),respectively.The simulated results confirm that doping considerably affects the performance of organic solar cells.     

Numerical Investigation of Magnetic Nanoparticles Distribution Inside a Cylindrical Porous Tumor Considering the Influences of Interstitial Fluid Flow

A numerical simulation of interstitial fluid flow and blood flow and diffusion of magnetic nanoparticles (MNPs) are developed, based on the governing equations for the fluid flow, i.e., the continuity and momentum and mass diffusion equations, to a tissue containing two-dimensional cylindrical tumor. The tumor is assumed to be rigid porous media with a necrotic core, interstitial fluid and two capillaries with arterial pressure input and venous pressure output. Blood flow through the capillaries and interstitial fluid flow in tumor tissues are carried by extended Poiseuille’s law and Darcy’s law, respectively. Transvascular flows are also described using Starling’s law. MNPs diffuse by interstitial fluid flow in tumor. The finite difference method has been used to simulate interstitial fluid pressure and velocity, blood pressure and velocity and diffusion of MNPs injected inside a biological tissue during magnetic fluid hyperthermia (MFH). Results show that the interstitial pressure has a maximum value at the center of the tumor and decreases toward the first capillary. The reduction continues between two capillaries, and interstitial pressure finally decreases in direction of the tumor perimeter. This study also shows that decreasing in intercapillary distance may cause a decrease in interstitial pressure. Furthermore, multi-site injection of nanoparticles has better effect on MFH.     

Isolation of PHA–Producing Bacteria from Date Syrup Waste

Since the major problem associated with the industrial production of Polyhydroxyalkanoates (PHAs) is their high production cost, this study was carried out using date syrup as the major carbon source to decrease the production cost and also help to supply other nutrient requirements. To isolate PHA–producing bacteria for this purpose, microorganisms were isolated from the syrup waste of a local date factory. These purified colonies were screened for intracellular granules by staining with Sudan Black. The positive-staining strains were grown for production of PHAs in 5% date syrup as carbon source supplemented with mineral salt medium. The culture was incubated at 30 °C with shaking at 140 rpm for 60 h. Among positively stained bacteria, the best PHA producers were selected on the basis of cell growth, cell dry weight, PHA content and the monomer composition of PHA. One of them could utilize date syrup for growth and produce the homopolymer of Polyhydroxybutyrate (PHB) with a cell density of about 5.1 g/L and maximum concentration of PHB equal to 3.6 g/L which is 71% of cell dry weight. Another one produces copolymer of Poly (hydroxybutyrate-hydroxyvalerate) in date syrup media with a maximum concentration of 2.2 g/L containing 10 wt % valerate in shake flask cultivation.     

Novel Complexes of Zinc(II) with Different Proton Transfer Ion Pairs Obtained from Dipicolinic Acid: Synthesis, Characterization and X-ray Crystal Structure

Abstract  Three new complexes of zinc(II) with three different proton transfer compounds, obtained from pyridine-2,6-dicarboxylic acid (dipicolinic acid) and different Lewis bases, were synthesized and characterized using IR, ¹H NMR and ¹³C NMR spectroscopy and single crystal X-ray diffraction. The chemical formulae and space groups of the complexes are (pipzH₂)[Zn(pydc)₂] · 4H₂O, P2₁/n (1), (EDGnH₂)[Zn(pydc)₂] · 3H₂O, P2₁/c (2) and (pdaH₂)[Zn(pydc)₂] · 4H₂O, (3) where pydc, pipz, EDGn and pda are standing for dipicolinic acid, piperazine, ethylenediguanidine and 1,3-propanediamine respectively. Cell parameters of the complexes are a = 7.9493(4) ?, b = 13.4386(7) ?, c = 21.0557(11) ?, β = 90.415(5)° for 1; a = 9.785(3) ?, b = 25.671(4) ?, c = 9.3402(16) ?, β = 90.790(17)° for 2 and a = 8.411(5) ?, b = 11.650(7) ?, c = 12.793(8) ?, α = 115.534(9)°, β = 92.791(10)°, γ = 97.778(10)° for 3. The three crystal structures illustrate that the metal ion is six-coordinated by two pydc’s. In all three compounds a large number of O–H⋯O, N–H⋯O and C–H⋯O hydrogen bonds are observed. These interactions as well as other noncovalent interactions such as ion–pairing and π–π stacking play an important role in the formation and stabilization of supramolecular systems in the crystal lattices. Index Abstract  The main purpose of this paper is to report and discuss about the synthesis, characterization, crystal structure and non-covalent interactions of three supramolecular frameworks of six-coordinated Zn(II) complexes, obtained by the reaction of different proton transfer compounds, i.e. (pipzH₂)(pydc), (EDGnH₂) (pydc) · 3H₂O and (pdaH₂)(pydc) · (pydcH₂) · 2.5H₂O with corresponding metallic salts.