JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY
Year:2014 | Volume:10 | Issue:4|Papers Count:6

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 with Guanine has been studied by density functional theory (DFT) calculations in water. The binding energies (Ebin) of cis- and trans-[Pt (NH3) 2ClG]+ are calculated to be 79.38 kcal/mol and 74.98 kcal/mol, respectively. The binding energy (Ebin) of cis-[Pt (NH3) 2ClG]+ turns out to be energetically more 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 DG (Solv) equal to -10.36 kcal/mol is more favorable than trans-[Pt (NH3)2ClG]+(aq) with 16.21 kcal/mol.

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

In this study, the photocatalytic degradation of methyl orange and Congo red dye was investigated in aqueous solution using C, N, S-tridoped SnO2 nanoparticles as a nano photocatalyst. The degradation was carried out under different conditions including the photocatalyst amount, initial concentration and pH of the solution. The results indicated that the degradation of methyl orange and Congo red was strongly influenced by these parameters. The best conditions for the degradation of methyl orange 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 of methyl 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 in water. The effect of vanillin on the corrosion inhibition of carbon steel in 1.0 M hydrochloric 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 vanillin was also studied. Some thermodynamic parameters were computed from the effect of temperature on corrosion and inhibition processes. Adsorption of vanillin was found to obey Langmuir adsorption isotherm. Furthermore, in this paper the electrochemical noise (EN) technique under open circuit conditions was employed for the quantitative evaluation of corrosion 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, thereby obtaining the inhibition efficiency (IE) of an inhibitor. These IE values show a reasonable agreement 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 SWCNTs were calculated by the B3LYP density functional model with 6-311G* basis set with Gaussian 09 program. The nanotube used in this study, includes 120 C atoms (5, 5) type. The NBO analysis showed there is a hyperconjugative interaction between Oxygen lone-pair electrons of Cyclophosphamide and s* οr  p* orbitals of carbon atom of nanotube. Also chemical shift isotropy (s), chemical shift anisotropy (D s) ), asymmetry parameter( h) of this compounds have been reported.

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