Journal of Physical and Theoretical Chemistry
Volume:10 Issue: 4, Winter 2014

The binding energy and Thermodynamic Parameters of cis- Platinum Di Ammino Chlorine (cis-[Pt(NH3)2Cl]+) and trans- Platinum Di Ammino Chlorine (trans- [Pt(NH3)2Cl]+) complexes withGuanine has been studied by density functional theory (DFT) calculations in water. The bindingenergies (Ebin) of cis- and trans-[Pt(NH3)2ClG]+ are calculated to be 79.38 kcal/mol and 74.98kcal/mol, respectively. The binding energy (Ebin) of cis-[Pt(NH3)2ClG]+ turns out to be energeticallymore favorable by about 1.88 kcal/mol than the trans-[Pt(NH3)2Cl]+. At the point of thermodynamic,the formation of cis-[Pt(NH3)2ClG]+(aq)with
G (Solv) equal to -10.36 kcal/mol is more favorablethan trans-[Pt(NH3)2ClG]+(aq) with 16.21 kcal/mol.

In this paper, one of the numerical solution method of one- particle, one dimensional timeindependentSchrodinger equation are presented that allows one to obtain accurate bound state eigenvalues and functions for an arbitrary potential energy function V(x).For each case, we draw eigen functions versus the related reduced variable for the correspondingenergies. The paper ended with a comparison of the result obtained by the numerical solutions withthose obtained via the analytical solutions. The agreement between the results obtained by analyticalsolution method and numerical solution is represents the top Numerov method for numerical solutionSchrodinger equation with different potentials energy.

In this study, the photocatalytic degradation of methyl orange and Congo red dye was investigated inaqueous solution using C,N,S-tridoped SnO2 nanoparticles as a nano photocatalyst. The degradationwas carried out under different conditions including the photocatalyst amount, initial concentrationand pH of the solution. The results indicated that the degradation of methyl orange and Congo redwas strongly influenced by these parameters. The best conditions for the degradation of methylorange and Congo red were obtained. The optimum value of photocatalyst amount used was 0.4 g/L.It was found that the photodegradation efficiency increase with increasing the initial concentration ofmethyl orange and Congo red. The optimum pH of the system used is 6.5.

Vanillin is an interesting corrosion inhibitor because of its safe use and high solubility inwater. The effect of vanillin on the corrosion inhibition of carbon steel in 1.0 Mhydrochloric acid solution has been studied using potentiodynamic polarization,electrochemical impedance spectroscopy (EIS) and electrochemical noise (EN) techniques.The effect of temperature on the rate of corrosion in the absence and presence of vanillinwas also studied. Some thermodynamic parameters were computed from the effect oftemperature on corrosion and inhibition processes. Adsorption of vanillin was found to obeyLangmuir adsorption isotherm. Furthermore, in this paper the electrochemical noise (EN)technique under open circuit conditions was employed for the quantitative evaluation ofcorrosion inhibition. This was done by using the standard deviation of partial signal (SDPS)for calculation of the amount of noise charges at the particular timescale range, therebyobtaining the inhibition efficiency (IE) of an inhibitor. These IE values show a reasonableagreement with those obtained from potentiodynamic polarization and EIS measurements.

The molecular structure of Cyclophosphamide (
N, N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide
is the anti cancer drug and used to treat cancer and immune diseases) and SWCNTswere calculated by the B3LYP density functional model with 6-311G* basis set with Gaussian 09program. The nanotube used in this study, includes 120 C atoms (5, 5) type. The NBO analysisshowed there is a hyperconjugative interaction between Oxygen lone – pair electrons ofCyclophosphamide and @* Ar B* orbitals of carbon atom of nanotube. Also chemical shiftisotropy(), chemical shift anisotropy(C@) ), asymmetry parameter(D) of this compounds have beenreported.

The effective removal of dyes from aqueous wastewaters is among the most important issues formany industrialized countries. Removal of Congo Red (CR) dye from aqueous solutions was studiedusing nickel oxide nanoparticles. The operating variables studied were initial pH of solution,adsorbents dosage, temperature and contact time. The morphological information of nickel oxidenanoparticles were characterized using scanning electron microscopy (SEM) and X-raydiffractometer (XRD). The adsorbent exhibits high efficiency for CR adsorption and equilibrium canbe achieved in 25 min. In order to investigate the efficiency of CR adsorption on nickel oxidenanoparticles, pseudo-first-order, pseudo-second-order kinetic models were studied. It was observedthat the pseudo-second-order kinetic model fits better than other kinetic model with good correlationcoefficient. Equilibrium data were fitted to the Langmuir model.