Theoretical evaluation of the overall values of Booth type R-indices based on intensity variables

Theoretical expressions for the overall values of three Booth type R-indices based on intensity variables are derived. The results are applicable to crystals of any space group containing any number and type of atoms at general positions in the asymmetric unit. The theoretical results were tested in the case of models of a few crystal structures.     

A pressure-based algorithm for multi-phase flow at all speeds

A new finite volume-based numerical algorithm for predicting incompressible and compressible multi-phase flow phenomena is presented. The technique is equally applicable in the subsonic, transonic, and supersonic regimes. The method is formulated on a non-orthogonal coordinate system in collocated primitive variables. Pressure is selected as a dependent variable in preference to density because changes in pressure are significant at all speeds as opposed to variations in density, which become very small at low Mach numbers. The pressure equation is derived from overall mass conservation. The performance of the new method is assessed by solving the following two-dimensional two-phase flow problems: (i) incompressible turbulent bubbly flow in a pipe, (ii) incompressible turbulent air–particle flow in a pipe, (iii) compressible dilute gas–solid flow over a flat plate, and (iv) compressible dusty flow in a converging diverging nozzle. Predictions are shown to be in excellent agreement with published numerical and/or experimental data.     

Synthesis of new dibenzo nitrogen-oxygen donor macrocycles containing two amide groups

Four new nitrogen-oxygen, dibenzo macrocyclic ligands containing two amide groups have been prepared by combining a dibenzo-containing diamidodialdehyde with an appropriate diamine followed by reduction of the intermediate bis Schiff-base. The starting dibenzo-containing diamidodialdehyde was prepared by treating 2 equivalents of salicylaldehyde with a bis(α-chloroamide).     

Auxiliary Methoxy Aided Triphenylamine and Dicyanoisophorone Based Flurophores with Viscosity and Polarity Sensitive Intramolecular Charge Transfer

Novel, multibranched “triphenylamine based donor with added auxiliary methoxy donor and dicyanovinyl acceptor” based fluorescent molecules are developed. The dicyanoisophorone moiety is used as a configurationally locked polyene system for π-conjugation linking between donor and acceptor, to control the unnecessary intramolecular rotations in the molecule, which can to act as a rotor. The synthesized dyes show good fluorescent molecular rotor properties and strong emission solvatochromism. Auxiliary methoxy donors shift both the absorption and emission maxima towards longer wavelengths compared to known analogues, along with increased Stokes shifts. Fluorescent molecular rotor properties of the dyes are influenced by a local excited state to twisted intramolecular charge transfer state transition, which is discussed in terms of emission solvatochromism and Lippert–Mataga, Weller and Rettig polarity plots. Three different viscous solvent systems i.e., paraffin oil–dichloromethane, polyethylene glycol-400–dichloromethane and polyethylene glycol-400–N,N-dimethylformamide are used to investigate the sensitivity of rotors towards the viscosity of the environment. A maximum 16-fold enhancement in emission intensity and 0.616 × value is achieved for rotor Dye-3. The polarity effect of a binary viscous solvent system, by the virtue of intramolecular charge transfer, on the viscosity sensing properties of rotors is explained by constructing the Weller and Rettig’s plots for different viscous systems.     

Effect of NiO/Ni(OH)2 nanostructures in graphene/CNT nanocomposites on their interfacial charge transport kinetics for high-performance supercapacitors

Journal of Solid State Electrochemistry - Graphene sheet/multiwall carbon nanotube (GMC) and its composites with NiO and Ni(OH)2 are synthesized by microwave-assisted technique for the application...     

A reinvestigation of the reaction between titanium(iv) and salicylic acid in concentrated sulphuric acid

It is shown that the coloured species formed between TiO(2+) and salicylic acid in concentrated sulphuric acid may be a pi-complex rather than a chelate. Similar species are formed by other hydroxybenzoic acids where chelating sites for TiO(2+) are not available. The ultraviolet and NMR spectral characteristics of hydroxybenzoic acids in water, concentrated sulphuric acid and deuterochloroform are presented as evidence for the pi-complex formation. The reaction of VO(2+) with salicylic acid in concentrated sulphuric acid is shown to be due to increasing electron-donation in the pi-component of the V-O bond of VO(H(2)O)(5)(2+) as the concentration of sulphuric acid is increased, and not to the presence of salicylic acid.     

A unique quinolineboronic acid-based supramolecular structure that relies on double intermolecular B-N bonds for self-assembly in solid state and in solution

The boronic acid functional group plays very important roles in sugar recognition, catalysis, organic synthesis, and supramolecular assembly. Therefore, understanding the unique properties of this functional group is very important. 8-Quinolineboronic acid (8-QBA) is found to be capable of self-assembling in solid state through a unique intermolecular B-N bond mechanism reinforced by intermolecular boronic anhydride formation, π-π stacking, and hydrogen bond formation. NMR NOE and diffusion studies indicate that intermolecular B-N interaction also exists in solution with 8-QBA. In contrast, a positional isomer of 8-QBA, 5-quinolineboronic acid (5-QBA) showed very different behaviors in crystal packing and in solution and therefore different supramolecular network. Understanding the structural features of this unique 8-QBA assembly could be very helpful for the future design of new sugar sensors, molecular catalysts, and supramolecular assemblies.     

Effect of sparse distribution pores in a Soret-driven ferro thermohaline convection

Thermoconvective instability in a multicomponent fluid has very wide applications in industrial, ionospheric and geothermal systems. More often, it is found that the thermal diffusivity and mass diffusivity interact with each other in fluid systems. But in a liquid system, the effect of heat transport on mass transport is pronounced. In a ferrofluid system which is a synthesized liquid, it is often found that more than one component co-exists in the fluid system contributing to interactive diffusion. In the present analysis, it is intended to study the Soret effect on multicomponent ferrofluid saturating a porous medium with large variation in permeabilities. Linear stability analysis is used. Normal mode technique is applied. The numerical results are presented for both stationary and oscillatory instabilities. It is found that stationary instability is preferred irrespective of values of permeability of pores.     

Bithiophene triarylborane dyad: An efficient material for the selective detection of CN− and F− ions

A new fluorescent chemosensor based on bithiophene coupled dimesitylborane (BMB-1) was synthesized and characterized. BMB-1 was used for colorimetric and turn-on fluorescent sensing of cyanide (CN⁻) and fluoride (F⁻) ions, in the presence of other competitive anions in an aqueous (CH₃CN–H₂O) medium. BMB-1 showed a hypsochromic shift (blue shift) with addition of CN⁻ and F⁻ ions in absorption studies. The lower detection level of CN⁻ and F⁻ ions is 1.37 × 10⁻⁹ and 1.75 × 10⁻⁹ M, respectively. The BMB-1 binding mechanism is based on the nucleophilic addition of CN⁻ and F⁻ ions in the internal charge transfer transition of bithio moiety to the boranylmesitylene unit, and the color changes were observed under UV light. This result is further confirmed by Fourier transform infrared spectroscopy, mass spectrometry and density functional theory calculations. Also, the BMB-1 probe is found to be a good adsorbent for the removal of F⁻ ions in real water samples using the adsorption technique.     

Hydrostatic pressure and temperature dependence of correlation energy in a spherical quantum dot

The combined effects of hydrostatic pressure and temperature on the ground state binding energy of two electrons in a GaAs spherical quantum dot have been studied by using a perturbation approach within the effective-mass approximation. Our results show that an increment in temperature results in a decrease of the correlation energy while an increment in the pressure for the same temperature increases the correlation energy at a particular dot size. In all cases, it is observed that there is a decrease in the correlation energy due to an increase in the dot size with a given temperature and pressure. The combined effects of hydrostatic pressure and temperature affect the correlation energies appreciably for narrower dots only. The correlation contributes 10%–30% to the binding energy. All the calculations have been carried out with finite barriers, and good agreement is obtained with the existing literature values.