Theoretical Study of Free Activation Energies and kinetics of Electron Transfer process of Flavonoid Derivatives With Fullerenes in Nanostructure [R].Cn (R= Chrysin, 5-OH Flavone and 7-OH Flavone) Complexes

The flavonoid derivatives have shown the important electron-transfer properties. Fullerenes are a family of carbon allotropes, molecules composed entirely of carbon, that take the forms of spheres, ellipsoids and cylinders.. In this study, the number of carbon atoms in the fullerenes was used as an index to establish a relationship between the structures of Chrysin, 5-OH Flavone and 7-OH Flavone, 1-3 as the most well-known redox systems and fullerenes Cn (n=60, 70, 76, 82 and 86), which create [Chrysin].Cn A-1 to A-5, [5-OH Flavone].Cn, B-1 to B-5 and [7-OH Flavone].Cn, C-1 to C-5. The relationship between the number of carbon atoms and the free energies of electron transfer (DG# et(1) to DG#et(4)) are assessed using the ET equation for A-1 to A-5, B1 to B-5, C-1 to C-5 and D-1 to D-5 supramolecular [R].Cn (R=Chrysin, 5-OH Flavone and 7-OH Flavone) complexes. Calculations are presented for the four reduction potentials (Red.E1 to Red.E4) of fullerenes Cn. The results were used to calculate the four free-energies of electron transfer (DG# et(1) to DG# et(4)) of supramolecular complexes A-1 to A-5, B1 to B-5 and C-1 to C-5 for fullerenes Cn (n=60-300).

کلیدواژه ها:

Fullerenes ، Flavonoids ، Free energy of electron transfer ، Electron transfer