Liquid crystal mixtures for potential infrared applications

Liquid crystals (LCs) with diazo linkages have high dielectric and optical anisotropy. Two newly synthesized liquid crystalline compounds were dissolved in room temperature LC hosts, E7 and PTTP-24/36, to assess their properties. It was found that these mixtures have higher birefringence, larger dielectric anisotropy, and better elastic properties than the hosts. Satisfactory viscoelastic coefficients were also obtained for these mixtures, showing that they are promising LC materials for applications in the near IR region.     

Molecular structure,molecular docking,thermal, spectroscopic and biological activity studies of bis‐Schiff base ligand and its metal complexes

Coordination compounds of Fe(III), Zn(II), Ni(II), Co(II), Cu(II), Cd(II) and Mn(II) ions were synthesized from the ligand [4,4′‐((((ethane‐1,2‐diylbis(oxy))bis(2,1‐phenylene))bis(methanylylidene))bis(azanylylidene))diphenol]ethane (H₂L) derived from the condensation of bisaldehyde and 4‐aminophenol. Microanalysis, magnetic susceptibility, infrared, ¹H NMR and mass spectroscopies, molar conductance, X ray powder diffraction and thermal analysis were used to confirm the structure of the synthesized chelates. According to the data obtained, the composition of the 1:1 metal ion–bis‐Schiff base ligand was found to be [M(H₂L)(H₂O)₂]Cl_n (M = Zn(II), Ni(II), Co(II), Cu(II), Cd(II) and Mn(II), n = 2; Fe(III), n = 3). Magnetic susceptibility measurements and reflectance spectra suggested an octahedral geometry for the complexes. Central metals ions and bis‐Schiff base coordinated together via O2 and N2 donor sites which as evident from infrared spectra. The Gaussian09 program was applied to optimize the structural formula for the investigated Schiff base ligand. The energy gaps and other important theoretical parameters were calculated applying the DFT/B3LYP method. Molecular docking using AutoDock tools was utilized to explain the experimental behaviour of the Schiff base ligand towards proteins of Bacillus subtilis (5 h67), Escherichia coli (3 t88), Proteus vulgaris (5i39) and Staphylococcus aureus (3ty7) microorganisms through theoretical calculations. The docked protein receptors were investigated and the energies of hydrogen bonding were calculated. These complexes were then subjected to in vitro antibacterial studies against several organisms, both Gram negative (P. vulgaris and E. coli) and Gram positive (S. pyogones and B. subtilis). The ligand and metal complexes exhibited good microbial activity against the Gram‐positive and Gram‐negative bacteria.     

Synthesis and characterization of CdS nanocrystals in Maleic anhydride–Octene-1–Vinylbutyl Ether terpolymer matrix

A Maleic anhydride–Octene-1–Vinylbutyl Ether terpolymer was synthesized via the radical terpolymerization method in order to prepare a new matrix for CdS nanocrystal synthesis. CdS nanocrystals were synthesized through the reaction of thiourea with cadmium chloride. The synthesized terpolymer/CdS nanocrystal composites were characterized by several methods. Energy Dispersive X-ray analysis, Raman spectroscopy and powder X-ray diffraction methods. The room temperature UV–visible absorption spectra show a shift of the absorption edge towards higher energies. The band gap of the CdS nanocomposite is bigger than that of bulk CdS. Raman spectrum exhibits characteristic peaks of CdS. Images of the nanocomposite obtained with Atomic Force Microscopy and Transmission Electron Microscopy are the evidences of CdS nanocrystal formation in the terpolymer. Thermal investigation shows that the nanocomposite is more thermostable than the terpolymer which could be useful for application in thermo aggressive medium.     

Solvent Effect and Reactivity Trend in the Aerobic Oxidation of 1,3‐Propanediols over Gold Supported on Titania: NMR Diffusion and Relaxation Studies

In recent work, it was reported that changes in solvent composition, precisely the addition of water, significantly inhibits the catalytic activity of Au/TiO₂ catalyst in the aerobic oxidation of 1,4‐butanediol in methanol due to changes in diffusion and adsorption properties of the reactant. In order to understand whether the inhibition mechanism of water on diol oxidation in methanol is generally valid, the solvent effect on the aerobic catalytic oxidation of 1,3‐propanediol and its two methyl‐substituted homologues, 2‐methyl‐1,3‐propanediol and 2,2‐dimethyl‐1,3‐propanediol, over a Au/TiO₂ catalyst has been studied here using conventional catalytic reaction monitoring in combination with pulsed‐field gradient nuclear magnetic resonance (PFG‐NMR) diffusion and NMR relaxation time measurements. Diol conversion is significantly lower when water is present in the initial diol/methanol mixture. A reactivity trend within the group of diols was also observed. Combined NMR diffusion and relaxation time measurements suggest that molecular diffusion and, in particular, the relative strength of diol adsorption, are important factors in determining the conversion. These results highlight NMR diffusion and relaxation techniques as novel, non‐invasive characterisation tools for catalytic materials, which complement conventional reaction data.     

Development of Near-Infrared Reflectance Spectroscopy Models for Quantitative Determination of Water-Soluble Carbohydrate Content in Wheat Stem and Glume

Water-soluble carbohydrate (WSC) reserved in stem is an important agronomic trait for crop improvement. The intact samples and pieces of chipped samples were employed to determine WSC content by near-infrared reflectance spectroscopy (NIRS). Three NIRS models were developed to predict WSC content in wheat stem lower internode, upmost internode, and wheat glume, respectively. Moreover, a mixed model was developed for WSC quantitative analysis in the mixed sample of the three wheat organs. Statistics analysis indicated that the four models showed a high determination coefficient (R² ≥ 0.97) and ratio of standard deviation to RMSECV (RPD ≥ 5.99). The NIRS models would allow rapid and high throughout assessments and selections of WSC contents in wheat genetics and breeding programs.     

Synthesis and NMR characterization of cobalt(III) complexes with triethylenetetramine, 2,2-bipyridine and 1,10-phenanthroline

The compounds α-cis?[Co(trien)(bipy)]Cl₃ and α-cis?[Co(trien)(phen)]Cl₃ were synthesized and characterized by one- and two-dimensional NMR spectroscopy. Compared to α-cis?[Co(trien)(NO₂)₂]Cl, the proton spectra of these two complexes were spread to a wider spectral width. With the aid of two-dimensional experiments, it was possible to assign three multiplets to specific protons, and the remaining multiplet was found to arise from overlap of three separate resonances.     

Molecular Recognition in Glycolaldehyde,the Simplest Sugar: Two Isolated Hydrogen Bonds Win Over One Cooperative Pair

Carbohydrates are used in nature as molecular recognition tools. Understanding their conformational behavior upon aggregation helps in rationalizing the way in which cells and bacteria use sugars to communicate. Here, the simplest α-hydroxy carbonyl compound, glycolaldehyde, was used as a model system. It was shown to form compact polar C₂-symmetric dimers with intermolecular O–H⋅⋅⋅O=C bonds, while sacrificing the corresponding intramolecular hydrogen bonds. Supersonic jet infrared (IR) and Raman spectra combined with high-level quantum chemical calculations provide a consistent picture for the preference over more typical hydrogen bond insertion and addition patterns. Experimental evidence for at least one metastable dimer is presented. A rotational spectroscopy investigation of these dimers is encouraged, also in view of astrophysical searches. The binding motif competition of aldehydic sugars might play a role in chirality recognition phenomena of more complex derivatives in the gas phase.