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...

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, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...

یکی از مهمترین فاکتورهای تولید قیمت تمام شده میباشد, به این منظور از نانو فیلر پرداخت نشده استفاده شده و همینطور برای مخلوط کردن نانو به صورت یکنواخت در نمونه از دستگاه مخلوط کن با سرعت بالا همراه با دستگاه ultrasonic استفاده شده است. از آنجایی که چگونگی مخلوط شدن نانو داخل اپوکسی دارای اهمیت بالایی میباشد, برای مشاهده چگونگی مخلوط شدگی نانو داخل اپوکسی از عکسهای میکروسکوپی sem ( scanning elec...

heteropoly acids (hpa) and their salts have advantages as catalysts which make them both economically and environmentally attractive, strong br?nsted acidity, exhibiting fast reversible multi-electron redox transformations under rather mild conditions, very high solubility in polar solvents, fairly high thermal stability in the solid states, and efficient oxidizing ability, so that they are imp...