The Interaction Between Fullerene (C₇₀, C₇₄) And X(X=O, F) Atom

The study of fullerene derivatives has palyed an important role in fullerene science.C₇₀O has been the subject of extensive experiments and theoretical studies.Fluorinated fullerene has raised many researches' attention as the further derivative intermediate,and became one of the most important parts in chemical modification.The interaction between an oxygen atom and D_5h- C₇₀cage has been studied in this dissertation.At the same time the interaction between a fluorine atom and D_3h- C₇₄cage has been studied.1.In order to study the interaction between D_5h-C₇₀and an oxygen atom,density functional theory at B3LYP level is applied to optimize the geometry,the transition states and reaction pathways in which an oxygen atom transfer reactions between different key points in D_5h-C₇₀representative patch.In addition,from the frontier orbital theory,thermodynamic and kinetic factors we explained reasonably the stabilities of the two possible isomers.2.Free radical reaction of C₇₄and fluorine atom is studied by density function theory method at B3LYP/3-21G(d)level.The interaction potential surface between C₇₄and fluorine atom shows that there are nine possible radical isomers of D_3h-C₇₄F,and the structures are optimized.By analyzing the spin densities of the nine radical isomers,the preferred attack place for the second fluorine atom is predicted.Meantime,we calculate the structures of difluorine derivatives,which are abtained from the top three most stable radical isomers.In addition,the transition states,as well as reaction pathways of fluorine atom transfer reactions between different key points are given to explore the possible reaction mechanism.