the stacking mechanism of the 1h-4h proton transfer in 4-pyridone, 4-pyridinthione and p-aminopyridineare constructed. for quantitative description of this process by means of the quamtumchemicalmethod density functional theory (dft) the activation energy (

cycloaddition reaction between c30 and hula-i, 3-diene was studied within the snimework of am i (rhf)level. the reaction involving the double bond between two hexagons and a hexagon and a pentagon, as wellas the cycloaddition products followed by disrotatory ogs s electrocyclic ring openings were considered.thermodynamics parameters and stability energy and innsation state are evaluated in thre...

In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...

well-defined crystalline pbse nanocubes and nanospheres have been synthesized through a simple hydrothermal method by using pb2+- edta and pb2+- oleylamine complexes at 180°c for different reaction times. composition and morphology of the samples have been characterized by means of xrd and sem. gradual release process of pb2+ from pb2+-edta and pb2+-oleylamine complexes can adjust the growth ra...