Journal of Physical and Theoretical Chemistry
Volume:8 Issue: 2, Summer 2011

In order to preparing strontium ion selective electrode 6-(4- nitropheny1)-2-pheny14, 4- dipropy1-3, 5-diaza-bicyclo [3, 1, 0] hex-2-ene (NPDBH) was used as an ionophore. This electrode responds to Sr (II)ion with a sensitivity of 28.2 ± 0.5 mV/decade over the range 1.0 x 10-6 to 1.0 Mat pH 3.0-10.0. Thelimit of detection was 2.4 x 10-7 M. The influences of membrane composition, the pH of the testsolution, the temperature effect and the interfering ions on the electrode performance for the proposedelectrode were investigated. In the next step, electrolyte solution system SrCl2, KC1, H20 in the highconcentration range were thermodynamically investigated. The thermodynamic investigations wereperformed by evaluation of potentiometric experimental data, successfiffly.

In this research, the Magnetite nanoparticles (Fe304) were prepared by coprecipitation of Fe3+ andFE solution in alkaline medium. Two kinds of surfactants, cetyl tri methyl ammonium bromide(CTAB) and cetyl pyridinum chloride (CPC) were used in the synthesis. Fe304 Nanoparticles werecoated with human serum albumin (HSA) and bovine serum albumin (BSA). Characteristics ofcoated magnetic nanoparticles and no coated were carried out using scanning electron microscopy,X-ray diffraction and FT-IR spectroscopy. The interactions of colloidal iron oxide nanoparticles withserum albumins, including BSA and EISA, were investigated by UV-Vis spectroscopy at processdifferent pH and temperatures. The thermodynamic parameters of coating were obtained from Van'tHoof equation. The results revealed that both AM: and ASo of reactants positive values. These resultsalso demonstrate that p1-I can play an important role on adsorption of proteins on iron oxidenanoparticles.

The interaction of anticancer drug Sn (CH3)2(N-acetyl-L-cysteinate) with carbon nanotube (CNT)is investigated by Quantum chemical ab initio calculations at FIF/ (LanL2DZ+STO-3G) and HF/(LanL2DZ+6-31G) levels in gas phase and solution. The solvent effect is taken into account viathe self-consistent reaction field (SCRF) method. Carbon nanotubes can act as a suitable drugdelivery vehicle for internalization, transportation and translocation of Sn (CH3)2(NCA) withinbiological systems. Thermodynamical analysis indicate that the relative energies (AE), enthalpies(MI) and free Gibbs energies (AG) are negative for Sn (CH3)2(NCA) —CNT system but thecalculated entropies (AS) are Positive, suggesting thermodynamic favorability for covalentattachment of Sn (CH3)2(NCA) into carbon nanotube. Also, the results show that with increasingdielectric constant of solvent the stability of Sn (CH3)2(NAC) — CNT complex decreases.Furthermore, anisotropic chemical shift tensor (Acr), total atomic charge and asymmetry parameter(q) have been calculated using the CIAO method, results being compared with CGST data. Fromthe NMR calculations, it can be seen that the NMR (Aa.q) parameters at the sites of nitrogen,oxygen as well as C-2 and C-3 nuclei are significantly influenced by intermolecular hydrogenbondinginteractions but the quantity at the site of S-27 is influenced by nonspecific solute-solventinteraction such as polarizability/polarity.

Genetic algorithm and partial least square (GA-PLS), the kernel PLS (KPLS) and Levenberg-Marquardt artificial neural network (L-M ANN) techniques were used to investigate the correlationbetween retention time (RT) and descriptors for 15 nanoparticle compounds which obtained by thecomprehensive two dimensional gas chromatography system (GC x GC). Application of thedodecanethiol monolayer-protected gold nanoparticle (MPN) column was for a high-speed separationas the second column of GC x GC. The L-M ANN model with the final optimum networkarchitecture of [9-4-1] gave a significantly better performance than the other models. This is the firstresearch on the quantitative structure—retention relationship (QSRR) of the nanoparticle compoundsusing the GA-PLS, GA-KPLS and L-M ANN.

In this research, the Magnetite nanoparticles (Fe304) were prepared by coprecipitation of Fe- andGinger is a well known spice and flavoring agent which has also been used in traditional medicine inmany countries. Ginger contains essential oils including gingerol and zingiberene. It also containspungent principles such as zingerone, and shogaol. In the paper six theoretical methods were used tocalculation of physical parameters for gingerol and zingiberene. Used to Gaussian 98, NMR andNBO calculations by using HP method with 6-31G, 6-31G* and 6-31+G basis set and B3LYP, BLYPand B3PW91 methods with 6-31G basis set. Chemical shift was drown curve for all of the atoms ineach molecule. The thermochemical parameters including Thermal Energy(AE), Atomic charges,Chemical Shift Anisotropy(8), Asymmetry parameter(1), Chemical Shift anisotropy(Ao), Dipoleorientation, Isotropic, anisotropic and NMR determinant for gingerol and zingiberene. Also thenatural bond orbital (NBO) analysis has been performed which seem edquite informative to showsome important atomic and structural features. Also we obtained Shielding value for the each atomwith GaussView program (GIA0 Magnetic shielding).

The interaction of p-sulphonatocalix [6] arene towards L-arginine and L-lysine has been studied inacidic aqueous solution (p1-1 2) using UV-Vis spectrophotometric titration technique. The psulphonatocalix[6] arene was found to be able to form 1:1 complexe with amino acids in water.The values of the association constant were determined at different temperatures to evaluate thethermodynamic functions of the complexation reaction. The thermodynamics values of complexeswere compared to each other.

A novel composite adsorbent, Silica aerogel activated carbon was synthesized by sol-gel process atambient pressure drying method. The composite was characterized by Fourier transform infraredspectroscopy (FT-IR), scanning electron microscopy (SEM), differential scanning calorimetry(DSC) and Nitrogen adsorption / desorption isotherms (BET).In the present study, the mentioned adsorbent was used moderately for removal of cadmium ionsfrom aqueous solutions and was compared with two other adsorbents of cadmium, activatedcarbon and silica aerogel. The experiments of Cd adsorption by adsorbents were performed atdifferent initial ion concentration, pH of the solution, adsorption temperature, adsorbent dosageand contact time. Moreover, the optimum pH for the adsorption was found to be 6.0 withcorresponding adsorbent dosage level of 0.1 g at 60°C temperature. Subsequently, the equilibriumwas achieved for Cd with 120 minutes of contact time.Consequently, the results show that using this composite adsorbent could remove more than 60%of Cd under optimum experimental conditions. Langrnuir and Freundlich isotherm model wasapplied to analyze the data, which the adsorption equilibrium data were correlated well with theFreundlich isotherm model and equilibrium adsorption capacity (qe) was found to be 0.384mg/g inthe 3mg/L solution of cadmium.

Glycine, Alanine and Valine are taken as amino acids with an equal polar head and with thedifference in the length of hydrocarbon chains. The structural optimizations show the results of theisolated Glycine, Alanine and Valine in the gases phase, at the Hartree-Fock level by means ofSTO-3G,3-21G, 6-31G and 6-31+G basis sets. The calculations were performed for the ten (1-10)solvents using PCM model method at HT/6-31+G and then the dielectric effects of the surroundingwere analyzed. The solvent effect on the stability of Glycine, Alanine and valine molecules wasdiscussed.

The molecular dynamics (MD) simulation method is used to assess structural details for humanprion protein (hereafter PrPN) and its Asp178 Asn mutant (hereafter PrPm) which causes fatalfamilial insomnia disease. The results reveal that the flexibility and instability increase in PrPmcould be related to specific amino acids exposed to the solvent. Solvation free energy of PrPm is 20kjmot1nni2 more than PrPN that is caused by solvent accessible surface area (SASA) especiallyhydrophobic area, Spho. The study of time interval properties indicates a number of critical aminoacids in prion proteins, which exposed to the solvent. They can be ideal anchor-points for initialintermolecular contacts, or affect metal-ion occupancy. The present achievements may be used indrug design for the prevention or treatment of disease..