Theoretical prediction of proton and electron affinities,gas phase basicities,and ionization energies of sulfinamides

Structural Chemistry - Sulfinamides, as an asymmetric synthesizer, especially in drug synthesis, play critical roles in organic chemistry. In this study, the gas phase ion energetics data including...     

Synthesis of phthalazine compounds using heterogeneous base catalyst based on silica nanoparticles obtained from rice husk

Research on Chemical Intermediates - In this study, the nanoparticles of amorphous silica were easily extracted from low-cost rice husk ash. They were functionalized with 3-(chloropropyl)...     

Synthesis of the acid–base bifunctional hybrid catalyst via covalently anchored organomoieties on to the SBA-15: a recyclable catalyst for the one‐pot preparation of 1‐amidoalkyl‐2‐naphthols

Research on Chemical Intermediates - In this research, SBA-amino-amido-carboxylic acid (SBA-NH-NHCO-COOH) is synthesized by nucleophilic substitution of SBA propylchloride (SBA-Cl) with ethylene...     

Dye removal using 4A-zeolite/polyvinyl alcohol mixed matrix membrane adsorbents: preparation,characterization, adsorption,kinetics, and thermodynamics

In pursuit of improving performance of the methylene blue adsorption process, the potential of a novel 4A-zeolite/polyvinyl alcohol (PVA) membrane adsorbent was investigated. Adding 4A-zeolite particles to the PVA membrane adsorbent provided an effective structure for the adsorptive membrane in dye removal processes. Effect of zeolite content was also studied via synthesis of different mixed matrix membrane adsorbents (MMMAs) with 5, 10, 15, and 20 wt% 4A-zeolite content. Morphology of MMMAs was analyzed by scanning electron microscope and the intermolecular interactions were determined by Fourier transform infrared spectroscopy. X-ray diffraction was performed to determine the crystal structure of MMMAs. For the sake of finding optimum condition, the adsorption capacity was examined at various operating parameters, such as contact time, temperature, pH, and initial concentration. The maximum value of the adsorption capacity (q _e) of 41.08 mg g^?1 and the highest removal efficiency of 87.41 % were obtained by applying 20 wt% loading of 4A-zeolite. The experimental data were fitted well with the Freundlich adsorption isotherm model (R ² = 0.9917) compared with the Langmuir (R ² = 0.9489) and the Tempkin (R ² = 0.8886) adsorption isotherm models, and the adsorption kinetic data verified the best fitting with the pseudo-second-order model (R ² = 0.9999). The estimated data for Gibb’s free energy (ΔG°) showed that the adsorption process is spontaneous at lower temperature values and non-spontaneous at higher temperature values. Other evaluated thermodynamic parameters such as changing in enthalpy (ΔH°) and entropy (ΔS°) revealed that the adsorption process is exothermic with an increase in orderliness at the solid/solution interface.     

Effect of temperature on $$\mathbf{In}_{{\varvec{x}}} \mathbf{Ga}_{1-{{\varvec{x}}}} \mathbf{As}/\mathbf{GaAs}$$ quantum dots

Analytical solution of the Dirac equation for the modified Pöschl–Teller potential and trigonometric Scarf II non-central potential for spin symmetry is studied using asymptotic iteration method. One-dimensional Dirac equation consisting of the radial and angular parts can be obtained by the separation of variables. By using asymptotic iteration method, the relativistic energy equation and orbital quantum number (l) equation can be obtained, where both are interrelated. Relativistic energy equation is calculated numerically by the Matlab software. The increase in the radial quantum number n _r causes a decrease in the energy value, and the wave functions of the radial and the angular parts are expressed in terms of hypergeometric functions. Some thermodynamical properties of the system can be determined by reducing the relativistic energy equation to the non-relativistic energy equation. Thermodynamical properties such as vibrational partition function, vibrational specific heat function and vibrational mean energy function are expressed in terms of error function.