Mercury(II) complexes of stabilized phosphine-phosphonium ylide derived from bis(diphenylphosphino)methane: Synthesis, spectra and crystal structures

The reaction of a mixed phosphine-phosphonium ylide, PPh₂CH₂PPh₂C(H)C(O)Ph with mercury(II) halides in methanol under mild conditions yielded the P, C-chelated complexes, [HgX₂(PPh₂CH₂PPh₂C(H)C(O)Ph)] where X = Cl (2), Br (3), I (4). Single crystal X-ray diffraction studies reveal the presence of mononuclear complexes containing Hg atom in a distorted tetrahedral environment and long Hg-C_ylide bond. The five-membered chelate rings in the two independent molecules present in the asymmetric unit of 4 adopt ‘envelope’ and ‘twist’ conformations. Spectroscopic studies also indicate the weaker Hg-C bonding. Additionally, the molecular structure of the free ylide (1) is also discussed.     

Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)

Introduction: Chemotherapy with anti-cancer drugs is considered the most common approach for killing cancer cells in the human body. However, some barriers such as toxicity and side effects would limit its usage. In this regard, nano-based drug delivery systems have emerged as cost-effective and efficient for sustained and targeted drug delivery. Nanotubes such as carbon nanotubes (CNT) and boron nitride nanotubes (BNNT) are promising nanocarriers that provide the cargo with a large inner volume for encapsulation. However, understanding the insertion process of the anti-cancer drugs into the nanotubes and demonstrating drug-nanotube interactions starts with theoretical analysis. Methods: First, interactions parameters of the atoms of 5-FU were quantified from the DREIDING force field. Second, the storage capacity of BNNT (8,8) was simulated to count the number of drugs 5-FU encapsulated inside the cavity of the nanotubes. In terms of the encapsulation process of the one drug 5-FU into nanotubes, it was clarified that the drug 5-FU was more rapidly adsorbed into the cavity of the BNNT compared with the CNT due to the higher van der Waals (vdW) interaction energy between the drug and the BNNT. Results: The obtained values of free energy confirmed that the encapsulation process of the drug inside the CNT and BNNT occurred spontaneously with the free energies of −14 and −25 kcal·mol⁻¹, respectively. Discussion: However, the lower value of the free energy in the system containing the BNNT unraveled more stability of the encapsulated drug inside the cavity of the BNNT comparing the system having CNT. The encapsulation of Fluorouracil (5-FU) anti-cancer chemotherapy drug (commercial name: Adrucil^®) into CNT (8,8) and BNNT (8,8) with the length of 20 Å in an aqueous solution was discussed herein applying molecular dynamics (MD) simulation.     

Modeling semiconductor devices by using Neuro Space Mapping

In this paper a new method for modeling semiconductor devices by use of the drift-diffusion (DD) model and neural networks is presented. Unlike the hydrodynamic (HD) model which is complicated, time consuming with high processing cost, the proposed method has lower complexity and lower simulation time. In this method the RBF neural network has been used for correcting parameters in the drift-diffusion model. Therefore solving approximate model (DD) causes to obtain accurate response. The proposed method is first applied to a silicon n-i-n diode in one dimension, and then to a silicon thin-film MOSFET in two-dimensions, both for interpolation and extrapolation. The obtained results for basic variables, i.e., electron and potential distribution for different voltages, confirm the high efficiency of the proposed method.     

Nef-Perkow cascade towards imidazo phosphate derivatives

A one-pot four-component synthesis of imidazo phosphates has been achieved using a Nef/Perkow sequence followed by addition of propargylamine to form an intermediate amidrazone. The latter is not isolated but directly cyclized to imidazo phosphate derivatives in the presence of silver carbonate.     

Numerical investigation of the submonolayer growth and relaxation of stepped Ag (110) and Au (110) surfaces

The terrace width distribution (TWD) as well as the adatom and island densities for some stepped fcc?(110) surfaces with parallel and equidistant steps of equal stiffness are studied by means of kinetic Monte Carlo simulations. Reliable energy barriers for surface diffusion are used. They have been calculated by means of many-body potentials derived within the second moment approximation to the tight-binding model. The effects of the temperature, atom deposition flux and surface diffusion on quantities of interest in the early stage of the surface evolution process have been singled out. In most cases, linear, logarithmic and power-law behaviors are recovered for the evolution of the step width and terrace defects. The TWD is well described by the Gaussian distribution (GD) in the domain of temperature investigated but deviates from the Generalized Wigner Distribution (GWD).     

Non-Newtonian ink transfer in gravure-offset printing

The inks used in gravure-offset printing are non-Newtonian fluids with higher viscosities and lower surface tensions than Newtonian fluids. This paper examines the transfer of a non-Newtonian ink between a flat plate and a groove when the plate is moved upward with a constant velocity while the groove is held fixed. Numerical simulations were carried out with the Carreau model to explore the behavior of this non-Newtonian ink in gravure-offset printing. The volume of fluid (VOF) method was implemented to capture the interface during the ink transfer process. The effects of varying the contact angle of the ink on the flat plate and groove walls and geometrical parameters such as the groove angle and the groove depth on the breakup time of the liquid filament that forms between the plate and the groove and the ink transfer ratio were determined. Our results indicate that increasing the groove contact angle and decreasing the flat plate contact angle enhance the ink transfer ratio and the breakup time. However, increasing the groove depth and the groove angle decreases the transfer ratio and the breakup time. By optimizing these parameters, it is possible to achieve an ink transfer from the groove to the flat plate of approximately 92%. Moreover, the initial width and the vertical velocity of the neck of the ink filament have significant influences on the ink transfer ratio and the breakup time.     

Tetrakis(acetonitrile)copper(I) Hexafluorophosphate–Promoted Efficient Synthesis of Amidoalkyl Naphthols Under Solvent-Free Conditions

An efficient and direct protocol for the preparation of amidoalkyl naphthols employing a multicomponent, one-pot condensation reaction of β-naphthol, aromatic aldehydes, and amides (acetamide, benzamide, and urea) in the presence of tetrakis(acetonitrile)copper(I) hexafluorophosphate [Cu(CH₃CN)₄PF₆] under solvent-free conditions at 80 °C is described. Good yields, short reaction time, and easy workup are advantages of this procedure.