Stable crystalline lattices in two-dimensional binary mixtures of dipolar particles

The phase diagram of binary mixtures of particles interacting via a pair potential of parallel dipoles is computed at zero temperature as a function of composition and the ratio of their magnetic susceptibilities. Using lattice sums, a rich variety of different stable crystalline structures is identified including $A_mB_n$ structures. [$A$ $(B)$ particles correspond to large (small) dipolar moments.] Their elementary cells consist of triangular, square, rectangular or rhombic lattices of the $A$ particles with a basis comprising various structures of $A$ and $B$ particles. For small (dipolar) asymmetry there are intermediate $AB_2$ and $A_2B$ crystals besides the pure $A$ and $B$ triangular crystals. These structures are detectable in experiments on granular and colloidal matter.Comment: 6 pages - 2 figs - phase diagram update

New series of 4,6-diaryl pyrimidines: facile synthesis and antiproliferative activity as dual EGFR/VEGFR-2 inhibitors

Introduction: We developed and produced a new series of 4,6-diaryl-pyrimidines 9–29 as antiproliferative agents targeting EGFR/VEGFR-2. Methods: The antiproliferative efficacy of the novel targets was assessed against a panel of 60 NCI cancer cell lines and four cancer cell lines in vitro. Results and Discussion: Compounds 14, 17, 19, 22, 25, and 29 demonstrated the greatest potency among the derivatives, with GI$_{50}$ values between 22 and 33 nM; compounds 22 and 29 exhibited the highest potency, with GI$_{50}$ values of 22 and 24 nM, respectively. We subsequently examined the most efficient derivatives as dual EGFR/VEGFR-2 inhibitors, finding that compounds 22 and 29 functioned as dual inhibitors. Moreover, 22 and 29 can act as apoptotic inducers by increasing Bax levels and decreasing levels of the anti-apoptotic protein Bcl2. At both 24- and 48-h intervals, the cell migration rates of compounds 22 and 29 were lower than those of untreated cells, according to the migration rate and wound closure percentage assessment. The wound closure rate reached 100% after 72 h of therapy with compound 22 but only 80% with compound 29. The docking study showed that compounds 22 and 29 had docking scores similar to those of Erlotinib and Sorafenib, co-crystallized ligands, for the EGFR and VEGFR-2 proteins. The experiments on lipophilicity showed that the new pyrimidines had a consistent result. This group of compounds has better biological activity in all the biological systems studied with low lipophilicity

Structural investigation of a new cadmium coordination compound prepared by sonochemical process: Crystal structure, Hirshfeld surface, thermal, TD-DFT and NBO analyses

The final publication is available at Elsevier via https://doi.org/10.1016/j.ultsonch.2018.11.024. © 2019. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/A new nanostructured cadmium complex containing a tridentate Schiff base ligand was sonochemically synthesized and characterized by XRPD, FT/IR, NMR, and single crystal X-ray crystallography. Structural data showed that cadmium(II) ion is surrounded by three nitrogen atoms of Schiff base ligand and two iodide anions. The crystal packing was contained the intermolecular interactions such as CH⋯O, CH⋯I and π⋯π interactions organizing the self-assembly process. Hirshfeld surfaces and corresponding fingerprint plots have been used for investigation of the nature and proportion of interactions in the crystal packing. FT/IR, NMR and XRD data were in agreement with the X-ray structure and confirm the phase purity of the prepared sample. The molecular structure of the complex was optimized by density functional theory (DFT) calculation at the B3LYP/LANL2DZ level of theory and the results were compared with experimental ones. For more concise study of structure and spectral aspects of the complex, natural bond orbital (NBO) analysis and time-dependent density functional theory (TD-DFT) have been also performed. Thermal stability of the cadmium iodide complex was investigated by thermogravimetric analysis (TGA). Finally, cadmium oxide nanoparticles was prepared by direct calcination of CdLI2 complex as a new precursor.Partial support of this work by Yasouj University is appreciated

Dynamical correlations and collective excitations of Yukawa liquids

In dusty (complex) plasmas, containing mesoscopic charged grains, the grain-grain interaction in many cases can be well described through a Yukawa potential. In this Review we summarize the basics of the computational and theoretical approaches capable of describing many-particle Yukawa systems in the liquid and solid phases and discuss the properties of the dynamical density and current correlation spectra of three- and two-dimensional strongly coupled Yukawa systems, generated by molecular dynamics simulations. We show details of the $\omega(k)$ dispersion relations for the collective excitations in these systems, as obtained theoretically following the quasilocalized charge approximation, as well as from the fluctuation spectra created by simulations. The theoretical and simulation results are also compared with those obtained in complex plasma experiments.Comment: 54 pages, 31 figure

IR and N-IR spectrometry characterizations of LGS crystal and family

Middle and near infrared (MIR/NIR) spectrometry has been used to characterize series of samples of LGx family and GaPO$_{4}$. Since OH impurities influence the material properties, their spectroscopy is investigated in detail. The [190–3200 nm] region is measured in transmission. Furthermore, the study of spectra made at Nitrogen liquid temperature is used to follow the modification in the signature of some defects present in the lattice and induced by treatments as $\gamma$ irradiation or annealing. At least, we show that these “new” materials contain less OH-groups than quartz crystal

Synthesis, Structure, and Electronic Structure of the Ternary Sulfide La₇Sb₉S₂₄

A ternary sulfide exists on the quasi-binary section La2S3−Sb2S3, La7+δSb9-δS24. This material exhibits a small but significant phase range with at least −0.296(4) ≤ δ ≤ 0.134(6). La7+δSb9-δS24 forms a new structure type, space group P21/c, with a = 8.7115(9) Å, b = 14.3450(15) Å, c = 15.2657(16) Å, β = 90.105(2)° (Z = 2) for δ = 0.13. This structure contains chains of severely distorted SbS5 square antiprisms, interconnected by eight- and nine-coordination La atoms. One position is mixed-occupied by La and Sb, with the La content ranging at least from 57% to 35%. La7Sb9S24 is a blackish material with a computed gap >1.5 eV