The oretical Study of El ectron Tr ansfer Pro cess Betw een La۲@C۷۲(Adaman tylidene Mono-Ad ducts) and Erythro mycines

Electron transfer between metallofullerenes and oth er molecules is thoug ht to involve the transf er of electrons between molecules surrounding the fulleren e cage. One class of ele ctron-transf er molecules is the [La۲ @C۷۲(Adamantylidene Mono-Adducts)n] (n=۰,۱ ). Macrolides are a broa d spectrum of antibiotics that are commonly used in hum an patholog ies as well as in veteri nary medici ne. In this study, the electron transfer process has been inv estigated bet ween the str uctures of Erythromycin-A (EA) and the endo hedral met allofullerenes (EMFs), which create [EA].[La۲ @C۷۲(Adamantylidene Mono-Adducts)n] (n= ۰,۱). The free energi es of electr on transfer were assess ed using the electron transfer (ET) equation fo r the complexes. The calculations are presented for Red.E۱ to Red.E۴ of the fulleren es. The results were us ed to calculate the ΔGet(۱) to ΔGet(۴) of comple xes to for the metallofullerenes [La۲@ C۷۲(Adamantylidene Mono-Addu cts)n] (n=۰,۱). The fir st to forth free activ ation energies of electr on transfer and the maximum wave length of the electron transfers, ΔG#et(n) and Ȝet (n=۱-۴), respectively, were calcul ated in this study and in accordance with the Marcus theory. The sign o f wave func tion will change in photo-ET proce ss, but in th e thermal-ET the same sign would be performe d for the metallofullerenes.

کلیدواژه ها:

Metallofullerenes ، La۲@C۷۲( Adamantylidene Mono-Adducts) ، Non-IPR Carbon Cage ، Electrochemical prope rties ، Electron transfer properties ، Activated free energies of electr on transfer ، Marcus Theory.