Journal of Physical and Theoretical Chemistry
Volume:7 Issue: 4, Winter 2011

Hybrid nanocomposites of binary Pt-Ru/Polyaniline were prepared by oxidative polymerization of aniline andformation Pt and Ru nanoparticles. The polymerization of aniline was carried out in the presence of Potassiumhexa cyano Platinate (IV) and Ruthenium (III) nitrosyl nitrate as oxidizing agents. During the reaction anilinemonomers undergo oxidation and form polyaniline (PANi) whereas the reduction of cations, result thefomiation of Pt and Ru nanoparticles. Nano-sized Pt and Ru particles were prepared by controlled reduction ofprecursors in micro emulsion medium, stabilized with the Sodium Dodecyl Sulfate. Micro emulsion solutionacts as both emulsifier and dopant to obtain stable nanocomposite. Pt-Ru/PAn nanocomposites are characterizedby cyclic voltammetry (CV). FT-IR spectroscopy and scarmine microelectronic microscopy (SEM).

In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nanotube with 120 atoms and the effect ofmethod and basis sets have been investigated on the reaction energy. We observe the interaction energy increasewith increasing oxygen atoms.

Vapor-phase methylation of toluene using methanol and its isopropylation with 2-propanol has been investigated ina down flow reactor under atmospheric conditions using N2 carrier over a series of surface modified andunmodified ZSM-5 (Si/Al= 60-170) loaded with H3PO4, differing in the external surface treatment of the zeolites.The feed molar ratios of toluene/methanol and toluene/2-propanol were varied over a wide range (8-0.125), andthe optimum feed ratio of toluene/alcohol was less than 0.5 in both cases. Space velocity employed in toluenemethylation reported as WHSV (toluene) = 1.2114, and the space velocity employed in toluene isopropylationreported as WHSV (toluene) = 0.8 III. The methylation reactions were carried out in the temperature range of 623-773 K, and the isopropylation reactions were carried out in the temperature range of 483-583 K. Atmosphericpressures was maintained in all runs. Catalysts containing 0-4.9 wt.% P were prepared using modified andunmodified ZSM-5 zeolites, and their catalytic performance for vapor-phase alkylation of toluene with methanoland 2-propanol were investigated. The optimum phosphorous content for methylation was 2.1 wt.% P which wasgreater than the optimum phosphorous loading for isopropylation (0.7 wt.% P)

New type of heterogeneous nanocatalyst for deoximation based on Tungsten oxide supported on mesoporousmolecular sieve MCM-41 was developed. This new system representes inexpensive and highly activeheterogeneous nanocatalyst for deoximation under green and mild reaction conditions.

We have performed density functional theory (DFT) calculations to investigate the properties of defect in arepresentative armchair model of silicon nanotubes (SiNTs). To this aim, the structures of pristine and defective(5,5) SiNTs have been optimized and the properties such as bond lengths, total energies, binding energies,.formation energies, gap energies, and dipole moments have been evaluated for the optimized structures. Theresults indicate that the evaluated properties could yield the effects of the defect on the properties of pristineSiNT.

TiO2 nanoparticles were synthesized by modified sol—gel method using pure room temperature ionic liquid(RTIL) 2-hydroxyethylammonium formate as a reaction medium. The structure and morphology of TiO2nanoparticles were characterized with X-ray powder diffraction (XRD), BET surface analysis and scanningelectron microscopy (SEM). TiO2 nanoparticles were synthesized in open and closed vessels. The TiO2nanoparticles prepared in open vessel present only anatase crystal phase after calcination at 500°C but the TiO2prepared in closed vessel presents anatase and rutile phases after calcination at 500°C. The photocatalyticefficiency decreases with increasing of ethanol and water as molecular solvent in preparation step ofnanoparticles. The degradation percent can reach over 97% at the optimal catalyst concentration (2.0 g/L) in 120minutes irradiation.

Transesterification, one of the most effective methods for ester synthesis, is usually conducted under acid or basicconditions. Although quite a few methods have been reported for transesterification, they are not general as far asp-ketoesters are concerned. Some of these methods used toxic, expensive reagents and in relatives large amount. Inthis research, transesterification reaction six types P-ketoesters achieved in present of Cu powder and Cunanoparticles as catalyst and P-ketoesters prepared using this method. Copper Nanoparticles is an efficient catalystfor the transesterification of p-ketoesters with several kinds of alcohols, leading to good yields with highselectivity.

In this study, a series of laboratory tests were conducted to investigate the efficiency of hydroxyapatite (1-iAP)nanopowders towards adsorption of lysozyme from aqueous solution. In the present research. I RP nanopowderssynthesized from egg-shell characterized using SEM and FT-Ht. The adsorption of lysozyme was I mg/mL using0.1 g adsorbent in 100 mL of lysozyme solution. Adsorption data were fitted to a linearly Langmuir isotherm.Thermodynamics parameters were also calculated to study the effect of temperature on adsorption process. Anadsorption kinetic study revealed that the adsorption process followed first order kinetics.

An azobenzene bridge was introduced into the lower (or smaller) rim of p-tert-butylcalix[8]arene to form 1,5-singly bridged calix[8]arene derivatives, respectively. Bridged calix[8]arene of conformationally rigid wereisolated. The stability of the two structures of bridged calix[8]arenes have been compared.The study of organicstructure to form nanoporous structures is a well known in chemistry phenomena to finding crystal structure ofcalix[8]arene as supramolecular chemistry. The effect of hydrogen bonding on calix[8]arene was reported atDensity Functional Theory by Gaussian 98 of program package. The self assembled nanotubes in solid statethrough network hydrogen bonds between the chains of this structure were investigated.

Single walled nanotubes (SWNT) are common interested nanovehicle to make biosensors more sensitive.Carbon nanotubes (CNTs) have many distinct properties make them to be exploited to develop the nextgeneration of such nano sensors .The Keto-Enol tautomerization is one of the most common investigatedsubjects of isomerism in this regards, sensors are devices that are able to detect and change the physicalproperties of such reactions to measurable electrical signal. Some chemicals with the properties to do Keto-Enoltautomerization are substituted to CNTs and the physico chemical properties are simulated. Hyperchem is usedas main software to design the CNT Sensor and the main physical properties are calculated after monte carlosimulation. The systems have been optimized at first by UFF method. In all situation the energy minimizationhave been done by MAC and the frilly optimized systems have transferred to Guassian98, after finaloptimization with 6-31G , 1-IF method. The stability, electrical changes and physico chemical properties werecalculated and compared to find in which situation Caffeic Acid and SWNT have the most stability state.