Organometallic Derivatives of Fullerenes: A DFT Study of (2-Cx){Pt(PH3)2

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• 作者：Josep M. Campanera ; Jordi Mu&ntilde ; oz ; Jordi Vá ; zquez ; Carles Bo ; and Josep M. Poblet
• 刊名：Inorganic Chemistry
• 出版年：2004
• 出版时间：October 18, 2004
• 年：2004
• 卷：43
• 期：21
• 页码：6815 - 6821
• 全文大小：124K
• 年卷期：v.43,no.21(October 18, 2004)
• ISSN：1520-510X

文摘

To determine the relationship among curvature, patch type, and reactivity of the C-C site, a series of densityfunctional calculations were performed on several substituted fullerenes. [6:6] pyracylene-type sites are the mostreactive sites in all analyzed cages: C₆₀, C₇₀, and C₈₄. The binding energy between the Pt(PH₃)₂ unit and fullereneis almost independent of the size of the cage and of the number of metals coordinated on the fullerene surface.Contrarily, curvature and type of carbon-carbon bond are determinant for the coordination strength. The use ofrelatively large basis sets is necessary to have consistent energies.