Sharif Digital Repository

Nitro-reduction by the vinyl halide radical cation CH 2 = CH-X +· (X = Cl or Br) converts nitroaromatics into arylnitrenium ions, significant intermediates in carcinogenesis, and the present study reports on the scope and regioselectivity of this versatile reaction. The reaction is general for different kinds of substituted nitroaromatics; para/meta substitutents have little effect on the reaction while ortho substitutents result in low yields of arylnitrenium ions. The phenylnitrenium ion PhNH + can be generated by chemical ionization (CI) of nitrobenzene using 1,2-dichloroethane as the reagent gas or by atmospheric pressure chemical ionization (APCI) of 1,2-dichloroethane solution doped... 

A generalized Hubbard model based on a molecular approach is used to calculate many electron wavefunctions of diamond vacancies. We have calculated the oscillator strength of the dipole transition rates from the ground states of the neutral and negatively charged vacancies. The ratio of the oscillator strengths is in very good quantitative agreement with the reported optical spectroscopic data. Electronic configurations in the ground and dipole allowed excited states are presented. With the proposed picture, the much larger oscillator strength of the negatively charged vacancy with respect to other experimentally investigated color centers N-V, H3, X3 and H4 is explained  

Patterns formed by the flow of an inhomogeneous fluid (suspension) over a smooth inclined surface were studied. It was observed that fractal patterns form. There exists a threshold angle for the inclination above which global fractal patterns are formed. This angle depends on the particle size of the suspension. We observed that there are two fractal dimensions for these patterns, depending on the area from which the pattern is extracted. If the pattern is taken from the top which only consists of the beginning steps of the pattern forming, one finds two fractal dimensions, i.e. 1.35-1.45 and 1.6-1.7, in which the first one is dominant while, if the entire pattern is taken, then a fractal... 

The method of unity bond index-quadratic exponential potential (UBI-QEP) is employed to derive the energetic parameters associated with the steps of the pathway which we propose for the catalytic decomposition of azomethane on the Pd(111) surface. According to the energy calculations, azomethane adsorbs molecularly in trans-configuration and then decomposes to CH3N with no activation energy. The reaction continues by tilting and dehydrogenation to the products (H2 and HCN). The calculated activation energies at various surface coverages perfectly account for the variation of relative yields of H2 and HCN with changing of the coverage of azomethane. According to the calculations, desorption... 

We prepared single-phase polycrystalline Gd1-xPrx Ba2Cu3O7-δ samples with x = 0, 0.10, 0.15, and 0.20. The deoxygenation process of these samples was performed by an annealing method. Electrical resistivity measurements revealed depression of the transition temperature with the increase of x and δ. We calculated the hole concentration in the CuO2 plane for different values of x and δ. A linear dependence of transition temperature and hole concentration in the CuO2 plane was found as a function of 2δ + x. It is proposed that a combination of the localization and filling of holes should be considered as the effective mechanisms for the appearance of the Pr anomaly in HTSCs  

The unsymmetrical tetradentate Schiff base H2L was prepared by the reaction of salicylaldehyde with the mono Schiff base derived from o-phenylenediamine and o-hydroxyacetophenone (HL1). NiL and CuL complexes were prepared and characterized by 1H NMR, IR and single crystal X-ray structure determination. Crystal data for NiL: triclinic space group P-1, a = 7.190 (2) Å, b = 13.059 (4) Å, c = 17.867 (10) Å, α = 74.888 (10)°, β = 84.206 (10)°, γ = 86.542 (2)° and z = 4. Crystal data for CuL: monoclinic space group P2I/n, a = 12.8209 (6) Å, b = 6.988 (3) Å, c = 18.601 (9) Å, β = 105.15° and z = 4. The Ni and Cu atoms have a slightly distorted square-planar coordination geometry