in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...

in this thesis, a better reaction conditions for the synthesis of spirobarbiturates catalyzed by task-specific ionic liquid (2-hydroxy-n-(2-hydroxyethyl)-n,n-dimethylethanaminium formate), calcium hypochlorite ca(ocl)2 or n-bromosuccinimide (nbs) in the presence of water at room temperature by ultrasonic technique is provided. the design and synthesis of spirocycles is a challenging task becaus...

in this investigation the effect of external field on the electron density of nanostructures of cds, cdse, cdte, gaas and polymeric structure of three, four, five and six units of cds as a kind of nanosolar cells has been studied theoretically. as modeling this system in nanodimension, molecular structures has used. specific properties of molecular structures permit us to consider different sym...

within the components of communicative competence, a special emphasis is put on the “rules of politeness,” specifically the politeness strategies (brown and levinson, 1978) that speakers deploy when performing the request speech act. this is because the degree of imposition that making a request places upon one’s interlocutor(s) has been seen to be influenced by several factors among which, as ...

run-out-table (rot) is located between last finishing stand and down coiler in a hot strip mill. as the hot steel strip passes from rot, water jets impact on it from top and bottom and strip temperature decreases approximately from 800-950 °c to 500-750°c. the temperature history that strip experience while passing through rot affects significantly the metallurgical and mechanical properties, s...

the primary goal of the current project was to examine the effect of three different treatments, namely, models with explicit instruction, models with implicit instruction, and models alone on differences between the three groups of subjects in the use of the elements of argument structures in terms of toulmins (2003) model (i.e., claim, data, counterargument claim, counterargument data, rebutt...

‏‎the main purpose of this research was to:1.develop a coking model for thermal cracking of naphtha.2.study coke inhibition methods using different coke inhibitors.developing a coking model in naphtha cracking reactors requires a suitable model of the thermal cracking reactor based on a reliable kinetic model.to obtain reliable results all these models shall be solved simultaneously.for this pu...

in this thesis, a new optically active poly(amide-imide) (pai) was synthesized by the indirect polycondensation reaction of the l-phenylalanine based diacid chloride and 4,4?-diaminodiphenylether in the presence of triethylamine in n-methyl-2-pyrrolidone. the formation of pai was confirmed by ftir, 1h nmr and elemental analysis. in next step, the surface of titanium dioxide (tio2) nanoparticles...

in this thesis a calibration transfer method is used to achieve bilinearity for augmented first order kinetic data. first, the proposed method is investigated using simulated data and next the concept is applied to experimental data. the experimental data consists of spectroscopic monitoring of the first order degradation reaction of carbaryl. this component is used for control of pests in frui...