Adsorption properties of OCN radical on (6,0), (8,0), and (10,0) zigzag single-walled carbon nanotubes: a density functional study

Abstract  

The behavior of the OCN radical adsorbed on the external surface of H-capped (6,0), (8,0), and (10,0) zigzag single-walled carbon nanotubes was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 98 suite of programs. We present the nature of the OCN radical–surface interaction in selected sites of the nanotubes. Binding energies corresponding to adsorption of the OCN radical are calculated to be in the range 280–315 kJ mol⁻¹. More efficient binding energies cannot be achieved by increasing the nanotube diameter. We also provide the effects of OCN radical adsorption on the electronic properties of the nanotubes.     

Electrical properties and conduction mechanisms in La2/3Ca1/3MnO3 thin films prepared by pulsed laser deposition on different substrates

Perovskite manganite La_2/3Ca_1/3MnO₃ thin films were directly grown on MgO(100), Si(100) and glass substrates by pulsed laser deposition. From the XRD patterns, the films are found to be polycrystalline, single-phase orthorhombic. The metal–insulator transition temperature is 209 K for LCMO/MgO, 266 K for LCMO/Si and 231 K for film deposited on the glass substrate. The conduction mechanism in these films is investigated in different temperature regimes. Low-temperature resistivity data below the phase transition temperature (T _P) have been fitted with the relation \( \rho = \rho_{0} + \rho_{2} T^{2} + \rho_{4.5} T^{4.5} \) , indicating that the electron–electron scattering affects the conduction of these materials. The high-temperature resistivity data (T > T _P) were explained using variable-range hopping (VRH) and small-polaron hopping (SPH) models. Debye temperature values are 548 K for LCMO/Cg, 568 K for LCMO/Si and 508 K for LCMO/MgO thin films. In all thin films, the best fitting in the range of VRH is found for 3D dimension. The density of states near the Fermi level N (E _F) for LCMO/MgO is lower due to the prominent role of the grain boundary in LCMO/MgO and increase in bending of Mn–O–Mn bond angle, which decreases the double exchange coupling of Mn³⁺–O²–Mn⁴⁺ and in turn makes the LCMO/MgO sample less conducting as compared to the other films.     

A rearrangement-cycloaddition approach to spiro-fused indanones

Spiro-fused indanones were constructed using a [4 + 2]-cycloaddition approach from α-methylene indanone dienophiles, which were elaborated from 4-chromanone in a number of steps including a key rearrangement process. This type of spiro-fused structure forms the central core ring system found in natural products such as coleophomone A. The cycloaddition reactions using an α-methylene indanone dienophile led to the exo diastereoisomer as the major cycloadduct, whereas the 1,4-dione based dienophile predominantly led to the endo diastereoisomer.     

SBR composites reinforced with <Emphasis Type="Italic">N</Emphasis>-isopropyl-<Emphasis Type="Italic">N</Emphasis>′-phenyl-<Emphasis Type="Italic">P</Emphasis>-phenylenediamine-modified clay

SBR compounds including the N-isopropyl-N’-phenyl-p-phenylenediamine-modified clay(organoclay) were prepared.Effects of modified clay and antioxidant(IPPD) contents on mechanical and rheological properties of SBR composites were studied.FTIR results confirmed that the clay was chemically modified by IPPD and changed into an organoclay.X-ray diffraction(XRD) results confirmed the increase in interlayer distance of the clay due to the insertion of IPPD.Rheological and cure characteristics of SBR compounds were determined using RPA(Rubber Process Analyzer) and rheometer.Scorch time and cure time of SBR compounds decreased with introduction of the organoclay.Mechanical properties and heat aging resistance of the SBR composites were improved significantly by incorporation of the organoclay.     

Modeling the effects of type and concentration of organic modifiers, column type and chemical structure of analytes on the retention in reversed phase liquid chromatography using a single model

A previously proposed model for representing the retention factor (k) of an analyte in mixed solvent mobile phases was extended to calculate the k of different analytes with respect to the nature of analyte, organic modifier, its concentration and type of the stationary phase. The accuracy of the proposed method was evaluated by calculating mean percentage deviation (MPD) as accuracy criterion. The predicted vs. observed plots were also provided as goodness of fit criteria. The developed model prediction capability compared with a number of previous models (i.e. LSER, general LSER and Oscik equation) through MPD and fitting plots. The proposed method provided acceptable predictions with the advantage of modeling the effects of organic modifiers, mobile phase compositions, columns and analytes using a single equation. The accuracy of developed model was checked using the one column and one analyte out cross validation analyses and the results showed that the developed model was able to predict the unknown analyte retention and the analytes retentions on unknown column accurately.     

Multicomponent reactions of ammonium thiocyanate,acyl chlorides,alkyl bromides,and enaminones: A facile one-pot synthesis of thiophenes

An efficient synthesis of thiophene derivatives is described via one-pot reaction between ammonium thiocyanate, acyl chlorides, α-halocarbonyls, and enaminones under solvent-free conditions at 65 °C. The mild reaction conditions and high yields of the products exhibit the good synthetic advantage of these methods.     

Localized defect modes in finite magnetic two-dimensional photonic crystals

We present a detailed study of localized defect modes in finite two-dimensional magnetic photonic crystal consisting of cylindrical ferrite material in air background by using the scattering matrix method. It is shown that due to having positive and negative value of the effective magnetic permeability in interested photonic band gap, the defect modes present different behavior. Our results show that the modes appeared in positive permeability region have features similar to the modes supported by the dielectric photonic crystal while those created in the negative permeability region are strongly localized at the interface of defect ferrite rod with air background. Moreover, results indicate that defect modes occurred in the negative region are sharper than those appeared in the positive one which means the quality factor of former case is extremely high.     

Interleukin-12 plasmid DNA delivery using l-thyroxine-conjugated polyethylenimine nanocarriers

The influence of the hydrophilicity and length of the cation alkyl chain in imidazolium-based ionic liquids on the dispersability of ZnO nanoparticles by ultrasound treatment was studied by dynamic light scattering and advanced rheology. ZnO nanopowder synthesized by chemical vapor synthesis was used in parallel with one commercially available material. Before preparation of the dispersion, the nanoparticles characteristics were determined by transmission electron microscopy, X-ray diffraction, nitrogen adsorption with BET analysis, and FT-IR spectroscopy. Hydrophilic ionic liquids dispersed all studied nanopowders better and in the series of hydrophilic ionic liquids, an improvement of the dispersion quality with increasing length of the alkyl chain of the cation was observed. Especially, for ionic liquids with short alkyl chain, additional factors like nanoparticle concentration in the dispersion and the period of the ultrasonic treatment had significant influence on the dispersion quality. Additionally, nanopowder characteristics (crystallite shape and size as well as the agglomeration level) influenced the dispersion quality. The results indicate that the studied ionic liquids are promising candidates for absorber media at the end of the gas phase synthesis reactor allowing the direct preparation of non-agglomerated nanoparticle dispersions without supplementary addition of dispersants and stabilizers.     

Hilbertian spatial periodically correlated first order autoregressive models

In this article, we consider Hilbertian spatial periodically correlated autoregressive models. Such a spatial model assumes periodicity in its autocorrelation function. Plausibly, it explains spatial functional data resulted from phenomena with periodic structures, as geological, atmospheric, meteorological and oceanographic data. Our studies on these models include model building, existence, time domain moving average representation, least square parameter estimation and prediction based on the autoregressive structured past data. We also fit a model of this type to a real data of invisible infrared satellite images.     

Aluminium Nitrate/Silica Sulfuric Acid/Bromide Ion: As an Effective and Catalytic Oxidizing Media for the Selective Oxidation of Sulfides to Sulfoxides

Various types of sulfides are chemoselectively oxidized to the corresponding sulfoxides by treatment of Al(NO₃)₃.9H₂O, silica sulfuric acid and a catalytic amount of NaBr in the presence of wet SiO₂ (50% w/w) in CH₂Cl₂ at room temperature. The catalytic oxidation procedure is very simple and the products are easily isolated in good yields.