Journal of Applied Chemical Research
Volume:9 Issue: 1, Winter 2015

A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond orbital (NBO) theory are the main aim of the present research. The computed structural parameters show a good agreement with the similar experimental results. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (μ) of the molecule are computed using DFT calculations.

In the past decade, many strategies have been developed to enhance oral drug delivery. Different techniques were investigated, amongst those the use of permeation enhancers such surfactants and biodegradable polymers were studied more extensively. Chitosan derivatives have been studied as permeation enhancer in free soluble form and as nanoparticulate systems. The aim of the current work was to develop a nanoparticulate system based on ionic interaction between Trimethyl Chitosan (TMC) and Enoxaparin as well as enterically coated Enoxaparin tablets containing surfactants such as Tween 80 and Sodium Lauryl Sulfate (SLS) as permeation enhancer. Theprepared nanoparticles were characterized for size, zeta potential, loading capacity and in vitro release. The tablets were enterically coated using Acryl-Eze®, characterized physically and were assayed for their content. The release of Enoxaparin was studied in PBS pH 6.8 corresponding to the pH of small intestine. The result suggested that the nanoparticles were positively charged with a diameter of about 120 nm and loading capacity of around 95%. The tablets contained 60 mg of Enoxaparin, 10 mg of surfactants as enhancer. The in vitro release from tablets showed almost 100% Enoxaparin release in 2 hours; whereas in nanoparticles there was a 67.5% release in 24 hours. The Result suggests that the enhancing effect of the systems may be useful for oral Enoxaparin tablets. In order to better evaluate the enhancing effect of the polymer with the surfactants as well as the oral tablets with nanoparticulate systems further ex vivo and in vivo studies are required.

In our study a new Fe-modified nano porous of MCM-41 was synthezied hydrothermally with cetyltrimethylammoniumbromide (C16TAB) as surfactant and charactrizied using XRD, SEM, FT-IR and BET. This work reports the adsorption of Neodymium from aqueous solution onto Fe-MCM-41.100 ml of stock solution of Neodymium was prepared.Various factors such as pH,the amount of adsorbent were considered. The optimium conditions obtained were: pH value= 5-8,the amount of Fe-MCM-41=0.0025gr.The Langmuir, Freundlich, Temkin and Dubinin-Rudeshkuvich models have been applied and the equilibrium adsorption was found fit the Freundlich isotherm model(R2= 0.98). The removal amount of adsorbed Neodymium was obtained 97% and charactrizied by Inductivity coupled optical emission spectroscopy (ICP-OES).

In this paper, single crystalline octahedral Co3O4 with dimensions about 100–500 nm and smooth surface has been prepared by solid-state thermal decomposition of cobalt(II) Schiff base complex Co((3,4-MeO-ba)2en)Cl2 as new precursor at 450ºC under air atmosphere for 3.5 h. Surface morphology of the products were characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray powder diffraction (XRD) and scanning electron microscopy (SEM).

Cadmium oxide thin films were fabricated on glass substrates by a simplified and low cost spray pyrolysis technique at different substrate temperatures. The X-ray diffraction study showed that irrespective of substrate temperature all the films exhibits a preferential orientation along the (1 1 1) plane. The values of crystallite size were found to be in the range 20.72 – 29.6 nm. The percentage transmittance and the optical band gap values are found to be in the range of 78 – 89 % and 2.38 – 2.55 eV respectively. The optical transmittance is found to increase gradually withincrease in substrate temperature. Urbach energy decreases with increase in substrate temperature. Optical parameters such as refractive index and packing density were calculated. Thedispersion parameters of the as-deposited CdO films were calculated to analyze their choice indesigningoptical devices. PL studies confirm that the films exhibit strong luminescent properties. The value of ρ decreases with increase in substrate temperature and attains a minimum value of 0.26 x 10-6 ohm-m for the film coated at 375ºC which has the least thickness.

In the present study, a type of graphitic mesoporous carbon (denoted as GMC) is synthesized and its structural properties were characterized by nitrogen physisorption isotherms, transmission electron microscopy and Raman spectroscopy. According to BET and BJH methods, the specific surface area (SBET) and the average pore diameter of GMC are estimated to be 720 m2/g and 3.4 nm, respectively. Transmission electron microscopy shows the mesoporous structure with stripe like patterns and less than 10 nm widths for GMC. Due to the large surface area and high crystallinity of GMC, we used it to modify the glassy carbon electrode (GCE). The electro catalytic behavior of modified electrode (GMC/GCE) was studied and successfully compared with a conventional carbon mesoporous modified electrode (CMK- 3/GCE) and bare glassy carbon electrode (GCE). Cyclic voltammetry (CV) experiments displayed the best electron efficiency for GMC/GCE.

Copper (II) carboxylate, (Cu-BDC), metal-organic-framework (MOF) has been synthesized undersolvothermalconditions and used as a new adsorbent for the methane. The Lithium doping intoCu-BDC, (Li-Cu-BDC), is made by impregnating Cu-BDC with an ethanol solution ofLiNO3, followed by heat treatment in vacuum. The adsorbent was characterized by X ray diffraction (XRD), Fourier transform infrared (FT-IR), Thermogravimetric analysis (TGA). Inductively coupled plasma atomic emission spectrometry (ICP-AES) and Brunauer Emmet Teller (BET) technique. The Sorption capacity of the methane on Cu-BDC and Li-Cu-BDC range of pressure 1-20 bar and at 298 K was investigated by volumetric measurement. This work shows that Li-Cu-BDCCompared with Cu-BDC has higher sorption capacity for CH4.

Textile wastewater contains a number of dyes which are known to be toxic and carcinogenic. In this study the results show that the Fenton (Fe2ﱽ) process is an efficient method for the removal of Acid Brown 14 (A.BR14) and Cationic Blue 41 (C.B41) dyes from textile wastewater. In this method, two reagents Fe2 and H2O2 are used and do not require any additional energy. Several experiments showed that the pH level was an important parameter for this method. Fe2 concentration was also an important factor in the experiment. The UVVisible spectrophotometer analysis was used for verifying the results. Some of the important parameters were as follows. Initial dye concentration range: 50-500 mg/L, initial volume range: 50-500mL, initial pH: 3-5, concentration of Fe2 as a catalyst: 4-18 mg/L, dose of H2O2 as an oxidant: 1.13, 2.26, 3.39g/L, and limitation time: 3-18 minutes. An efficiency of greater than 99% was observed for both dyes.

An efficient protocol for the synthesis of 3,4-dihydropyrimidin-2-(1H)-one/thione derivatives via multi-component coupling reaction of aromatic aldehydes, β-ketoester and urea or thiourea under solvent-free conditions using Silica Supported Barium Chloride as a catalyst is described. All prepared compounds with melting points, IR, 1H NMRand 13C NMR were identified. High yields, mild conditions, easy availability and reusability were some advantages of this catalyst.

ZnO/SiO2 was prepared using sol-gel method, and vanadium particles were loaded on this nano-photocatalyst by wet incipient method. They characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive (EDX) analysis andFouriertransform infrared spectroscopy (FT-IR). The XRD patterns showed that the zinc oxide samples have a wurtzite structure and vanadium doped is in V2O5 crystalline structure. The particle sizes werearound 32 nmcalculated using Scherrer’s equation. For photocatalytic test, decomposition of Rhodamine B(RB), as an organic pollutant, was carried out. The photocatalyst V2O5- ZnO/ SiO2 was found to be more efficient as compared with ZnO/SiO2.

In this survey adsorption of some heavy metals such as cobalt and lead on montmorillonite and montmorillonite/copper oxide nano-composite is reported. Adsorption percent and adsorption capacity were studied under different conditions such as pH concentration of metal ions amount of clay and interaction time. The results show that an increase in absorption percent and absorption capacity with increasing pH and contact time between adsorbent and solution. Also by increasing the initial metal ion concentration and decreasing the amount of clay the adsorption percent decreases and the adsorption capacity increases. The adsorption data is a good fit with Langmuir isotherm.

This work describes a fast, mild, convenient and simple method for preparing of nitrogen heterocyclic derivatives by MCR reaction under solvent-free condition.