4‐[Bis(1,5‐dimethyl‐1H‐pyrazol‐3‐yl­meth­yl)­amino]phenol monohydrate

The crystal structure of the title compound, C₁₈H₂₃N₅O·H₂O, shows mol­ecules containing a phenol group linked perpendicularly to a roughly planar fragment comprising two pyrazole rings. Mol­ecules are stacked perpendicular to the [101] direction, with their phenol groups disposed alternately. The mol­ecular packing in the crystal is stabilized by hydrogen bonding involving water mol­ecules.     

Synthesis of high quality zinc blende CdSe nanocrystals

Highly homogeneous and luminescent CdSe colloidal nanocrystals in the less common zinc blende crystal structure have been obtained at high temperature in a noncoordinating organic solvent. The key parameter appears to be the addition of a phosphonic acid to the trioctylphosphine-selenium complex before its injection into the hot cadmium mixture, while the role of temperature is less relevant. Compared to standard (wurtzite) colloidal CdSe preparations, we find that the growth rate is considerably reduced, and the energy gap between the first two absorption bands becomes larger.     

New pyrazolic compounds as cytotoxic agents

The evaluation of the in vitro cytotoxic properties of two pyrazole compounds: 1-(4-nitrophényl)-3,5-diméthylpyrazole (1) and 1,1'-di(4-nitrophényl)-5,5'-diisopropyl-3,3'-bipyrazole (2) was investigated against Hep cell line (Human laryngeal carcinoma). These two compounds showed an important cytotoxic activity on the Hep cell line, with IC(50): 8.25 microg mL(-1) for the compound 1; IC(50): 10.20 microg mL(-1) for the compound 2 while the IC(50) for adriamycine used as positive control was 3.62 microg mL(-1).     

Low-frequency mode activity of heme: femtosecond coherence spectroscopy of iron porphine halides and nitrophorin

The low-frequency mode activity of metalloporphyrins has been studied for iron porphine-halides (Fe(P)(X), X = Cl, Br) and nitrophorin 4 (NP4) using femtosecond coherence spectroscopy (FCS) in combination with polarized resonance Raman spectroscopy and density functional theory (DFT). It is confirmed that the mode symmetry selection rules for FCS are the same as for Raman scattering and that both Franck-Condon and Jahn-Teller mode activities are observed for Fe(P)(X) under Soret resonance conditions. The DFT-calculated low-frequency (20-400 cm (-1)) modes, and their frequency shifts upon halide substitution, are in good agreement with experimental Raman and coherence data, so that mode assignments can be made. The doming mode is located at approximately 80 cm (-1) for Fe(P)(Cl) and at approximately 60 cm (-1) for Fe(P)(Br). NP4 is also studied with coherence techniques, and the NO-bound species of ferric and ferrous NP4 display a mode at approximately 30-40 cm (-1) that is associated with transient heme doming motion following NO photolysis. The coherence spectra of three ferric derivatives of NP4 with different degrees of heme ruffling distortion are also investigated. We find a mode at approximately 60 cm (-1) whose relative intensity in the coherence spectra depends quadratically on the magnitude of the ruffling distortion. To quantitatively account for this correlation, a new "distortion-induced" Raman enhancement mechanism is presented. This mechanism is unique to low-frequency "soft modes" of the molecular framework that can be distorted by environmental forces. These results demonstrate the potential of FCS as a sensitive probe of dynamic and functionally important nonplanar heme vibrational excitations that are induced by the protein environmental forces or by the chemical reactions in the aqueous phase.     

Diastereomeric Shape Recognition Using NMR Spectroscopy in a Chiral Liquid Crystalline Solvent

Unambiguous assignment of the resonances of different diastereomers in a nonracemic mixture is possible with ¹H-decoupled ²H NMR spectroscopy in a chiral liquid crystalline solvent. This is demonstrated with, for example, the α,α′-dideuterated diol shown in the picture. Even diastereomers with centers of chirality up to nine bonds apart can be discriminated.     

Fixed points and lines in 2-metric spaces

We consider bounded 2-metric spaces satisfying an additional axiom, and show that a contractive mapping has either a fixed point or a fixed line.     

Optimization Studies of Porous Carbon Preparation from Oil Shale Using Response Surface Methodology and Its Application for Phenol Adsorption

This paper discusses the elaboration of adsorbents from oil shale. The experimental designs a response surface methodology(RSM), which has been applied to optimize the significant preparation factors, such as temperature, time, and the activating agent percentage. The results obtained from central composite design(CCD) revealed that the interaction between the factors was significant for the maximum quantity of adsorption(response). Planned results have shown that a maximum quantity of adsorption for methylene blue is 65 mg/g, which could be achieved with a temperature of 275℃ over 2 h and a percentage of the activating agent of 45%. The predicted values agreed with the experimental finding, with a determination coefficient(R²) of 0.96. The model has been validated by experiments after conditions optimization. The new material(RHO) was characterized by cation exchange capacity, zero charge pH, surface functions, X-ray fluorescence, specific surface area, and electron microscopy analysis. Phenol adsorption was determined using Langmuir, Freundlich and Temkin, which were used to describe the adsorption isotherms. The adsorption capacity of the material was about 263 mg/g, and the kinetic studies showed rapid adsorption.     

New copper(II) and zinc(II) complexes based on azo Schiff base ligand: Synthesis,crystal structure,photoisomerization study and antibacterial activity

Newly synthesized mononuclear copper(II) and zinc(II) complexes containing an azo Schiff base ligand (L), prepared by condensation of 2-hydroxy-5-(o-tolyldiazenyl)benzaldehyde and propylamine, were obtained and then characterized using infrared and NMR spectroscopies, mass spectrometry and X-ray diffraction. Ligand L behaves as a bidentate chelate by coordinating through deprotonated phenolic oxygen and azomethine nitrogen. The copper and zinc complexes crystallize in triclinic and orthorhombic systems, respectively, with space groups P⁻1 and Pca2₁. In these complexes, the Cu(II) ion is in a square planar geometry while the Zn(II) ion is in a distorted tetrahedral environment. The photochemical behaviors of ligand L, [Cu(L)₂] and [Zn(L)₂] were investigated. The azo group in L underwent reversible trans–cis isomerization under UV and visible irradiation. This process was inhibited for the complexes. In addition, ligand L and its copper and zinc complexes were assessed for their in vitro antibacterial activities against four pathogenic strains.     

Ba4YZr3F23 and Ba4LnZr3F23: a new noncentrosymmetric potential host structure type for optical devices

The first ternary BaF₂–Ln(Y)F₃–ZrF₄ phases crystallizing near the composition range of fluoride glasses, namely Ba₄YZr₃F₂₃ (barium yttrium fluoridozirconate) and isotypic Ba₄LnZr₃F₂₃ (Ln = Yb, Er and Nd), have been synthesized. The crystal structure of Ba₄YZr₃F₂₃ cannot be correctly determined in the centrosymmetric space group Pnma (R1 = 0.09); it is preferably described in the noncentrosymmetric space group Pn2₁a (R1 = 0.028). All cations are located at y = 0.25–0.29 and 0.75–0.79. This new structure type is formed by infinite {[YZr₃F₂₃]^8?}_n columns associating, along [001], YF₉ tricapped trigonal prisms, ZrF₈ dodecahedra and ZrF₇ polyhedra. These columns are interconnected via BaF₁₀₊₁ and BaF₁₂ irregular polyhedra.