Synthesis,characterization, and molecular structures of Ni(II) and Cd(II) complexes derived from dithiophosphonate

Two novel dithiophosphonate ligands, HS₂P(p‐C₆H₄OMe)(OCH₂CH₂CH(CH₃)₂) ( 1 ) and HS₂P(p‐C₆H₄OMe)(OCH(CH₃)₂) ( 2 ), were synthesized and characterized by multinuclear (¹H, ³¹P, and ¹³C) NMR, infrared spectroscopy as well as elemental analysis. The reactions of 1 and 2 with NiCl₂·6H₂O and Cd(NO₃)₂·4H₂O in methanol led to novel complexes 3 and 4 . The single crystal X‐ray structures of 3 and 4 showed tetracoordinated structure with square planar geometry for the nickel complex, while it showed pentacoordinated structure with distorted square‐pyramid environment for the cadmium complex.     

Peculiar reaction behavior of 1,3-oxathiolan-5-one toward various reagents: Molecular modeling studies and in vitro antioxidant and cytotoxicity evaluation

Chemical reactivity of 2-methyl-2-phenyl-1,3-oxathiolan-5-one (1) toward various reagents such as hydroxyaldehyde, ketone, α,β unsaturated carbonyl compounds, heterocyclic amine, hydrazine, and hydrazide to give unpredicative opened and fused heterocyclic systems was investigated. Moreover, treatment of compound 1 with bromoester to afford the respective fused system, 2-methyl-2-phenylfuro[3,2-d][1,3]oxathiol-5(6H)-one (6) was implemented. Besides, ¹H–¹H nuclear overhauser effect spectroscopy was used for full confirmation of the compound 19. In addition, the density functional theory modeling study outcomes were discussed and all of the new synthesized compounds were evaluated as antioxidants and cytotoxicity assay against hepatocellular carcinoma cell line.     

Synthesis,molecular modeling,TD-DFT,antimicrobial, and in vitro therapeutic activity of new spherical nano-sized sulfonamide imine ligands and their zinc (II) and copper (II) complexes

A series of nanometer-sized spherical sulfonamide imine ligands HL ¹ -HL ⁵ and their copper and zinc complexes were synthesized and fully characterized based on elemental analyses, spectroscopic (UV/vis, FT-IR, NMR, EPR, SEM) studies, molar conductance and thermal analyses. Furthermore, computational studies of HL ¹ -HL ⁵ were carried out by the DFT/B3LYP method. TD-DFT, HOMO and LUMO energy values, chemical hardness, electronegativity, electrophilic index, softness, and other parameters were calculated. Screening against several pathogenic microorganisms indicated that HL ¹ exhibited high activity against the tested Gram-negative bacteria relative to other analogues and the inhibition activity is greater than the standard Gentamicin. Analogously, HL ² exhibited high potent activity against the tested Gram-positive bacteria. Copper complexes exhibited a higher potent activity than zinc analogues. Noteworthy, inhibition activity of [Cu ( L ³ )(OAc)] complex is higher than that of the standard Ampicillin. [Cu ( L ² )(OAc)] complex displayed a similar activity of the standard bactericides and fungicides in use. The complexes showed appreciated values of MIC against bacterial strains: B. subtilis (MIC = 0.4 μg / mL), E. coli and S. pneumonia (MIC = 1.95 μg / mL) and P. aeruginosa (MIC = 7.81 μg / mL). in vitro cytotoxic activities study proved that [Cu ( L ³ )(OAc)] complex exhibited appreciable activity versus (HEPG-2); IC₅₀ = 4.8 μg/ml, while [Cu( L ² )(OAc)] complex showed a high activity against (MCF-7); IC₅₀ = 6.2 μg/ml. These results could be considered as new findings of promising antitumor candidates for experimental chemotherapy.     

A high‐order compact finite‐difference lattice Boltzmann method for simulation of steady and unsteady incompressible flows

A high‐order compact finite‐difference lattice Boltzmann method (CFDLBM) is proposed and applied to accurately compute steady and unsteady incompressible flows. Herein, the spatial derivatives in the lattice Boltzmann equation are discretized by using the fourth‐order compact FD scheme, and the temporal term is discretized with the fourth‐order Runge–Kutta scheme to provide an accurate and efficient incompressible flow solver. A high‐order spectral‐type low‐pass compact filter is used to stabilize the numerical solution. An iterative initialization procedure is presented and applied to generate consistent initial conditions for the simulation of unsteady flows. A sensitivity study is also conducted to evaluate the effects of grid size, filtering, and procedure of boundary conditions implementation on accuracy and convergence rate of the solution. The accuracy and efficiency of the proposed solution procedure based on the CFDLBM method are also examined by comparison with the classical LBM for different flow conditions. Two test cases considered herein for validating the results of the incompressible steady flows are a two‐dimensional (2‐D) backward‐facing step and a 2‐D cavity at different Reynolds numbers. Results of these steady solutions computed by the CFDLBM are thoroughly compared with those of a compact FD Navier–Stokes flow solver. Three other test cases, namely, a 2‐D Couette flow, the Taylor's vortex problem, and the doubly periodic shear layers, are simulated to investigate the accuracy of the proposed scheme in solving unsteady incompressible flows. Results obtained for these test cases are in good agreement with the analytical solutions and also with the available numerical and experimental results. The study shows that the present solution methodology is robust, efficient, and accurate for solving steady and unsteady incompressible flow problems even at high Reynolds numbers. Copyright © 2014 John Wiley & Sons, Ltd.     

N-Doped Hybrid Graphene and Boron Nitride Armchair Nanoribbons As Nonmagnetic Semiconductors with Widely Tunable Electronic Properties

Russian Journal of Physical Chemistry A - The electronic and chemical properties of N-doped hybrid graphene and boron nitride armchair nanoribbons (N-doped a-GBNNRs) in comparison with graphene...     

Genetic‐Algorithm‐Based Wavelength Selection in Multicomponent Spectrophotometric Determination by PLS: Application on Ascorbic Acid and Uric Acid Mixture

Genetic algorithm (GA) is a suitable method for selecting wavelengths for partial least squares (PLS) calibration of mixtures with almost identical spectra without loss of prediction capacity using the spectrophotometric method. In this study, the concentration model is based on absorption spectra in the range of 200‐320 nm for 25 different mixtures of ascorbic acid (AA) and uric acid (UA). The calibration curve was linear over the concentration range of 1‐15 and 2‐16 μg mL^?1 for ascorbic acid and uric acid, respectively. The root mean square deviation (RMSD) for ascorbic acid and uric acid with GA and without GA were 0.3071 and 0.3006, 0.3971 and 0.7063, respectively. The proposed method was successfully applied to the simultaneous determination of both analytes in human serum and urine samples.     

Geometrical thermodynamics and P–V criticality of the black holes with power-law Maxwell field

We study the thermodynamical structure of Einstein black holes in the presence of power Maxwell invariant nonlinear electrodynamics for two different cases. The behavior of temperature and conditions regarding the stability of these black holes are investigated. Since the language of geometry is an effective method in general relativity, we concentrate on the geometrical thermodynamics to build a phase space for studying thermodynamical properties of these black holes. In addition, taking into account the denominator of the heat capacity, we use the proportionality between cosmological constant and thermodynamical pressure to extract the critical values for these black holes. Besides, the effects of the variation of different parameters on the thermodynamical structure of these black holes are investigated. Furthermore, some thermodynamical properties such as the volume expansion coefficient, speed of sound, and isothermal compressibility coefficient are calculated and some remarks regarding these quantities are given.