Theoretical Studi es of the F ree Energ ies of Electron Transfer in Nanostructure Complexes of Cis- Unsaturated Thiocrown Ethers and A ۱۸-Membered Op en-Cage F ullerene [X-UT-Y][ ۱۸-MOC-C۶۰]

Sever al methods have b een report ed for the synthesis of ope n-cage fullerene derivatives.Unsat urated thiocr own ethers with cis-geometry are a group of c rown ethers that, in light of the size of their cavities and their conformationa l restriction compared to a corresponding saturated system (۱-۹), demonstrate in teresting properties for physicochemical studies. One of ۱۸-Membere d Open-Cage Fullerene [۱۸-MOC- C۶۰] (۱۰) h as been sho wn to posses s a host-guest interaction for electron transfer processes. The relatio nship between an index (μcs) and oxidation p otential (oxE۱) of ۱-۹, as well as the free energies of ele ctron transf er (ΔGet, by the Electron-Transfer (ET) equation) between ۱-۹ and ۱۰ as [X-UT-Y ][۱۸-MOC- C۶۰] (۱۱) were investig ated.

کلیدواژه ها:

Open-Cage Fullerene ، Electron transfer process ، Plank's equation ، Marcus theory ، Unsaturate d thiocrown ethers ، Molecular modeling.