Theoretical Design of Endohedral Metallofullerene Derivatives for Applying Molecular Devices

内嵌金属富勒烯衍生物的理论设计及其应用分子器件

• 批准号: 21750008
• 负责人: MIZOROGI Naomi
• 金额: $ 2.91万
• 依托单位: University of Tsukuba
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Young Scientists (B)
• 财政年份: 2009
• 资助国家: 日本
• 起止时间: 2009 至 2010
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-21750008/
• 关键词: 理論化学; 分子構造; 電子状態; フラーレン; 金属内包フラーレン

Endohedral metallofullerenes are very attractive because of its unique electronic properties. Chemical modification is helpful to design nano carbon molecules having the novel function. Firstly, I revealed that the charge density and local strain of the fullerene cage are useful indices to decide the addition position of the substituent. To functionalize the endohedral metallofullerene, the novel electron donor-acceptor conjugate consisted of endohedral metallofullerene and zinc porphyrin was theoretically designed and its properties were investigated. This conjugate was predicted to induce the intramolecular charge separation by photoexcitation.

面内金属富勒烯因其独特的电子性质而备受关注。化学修饰有助于设计具有新功能的纳米碳分子。首先，我揭示了富勒烯笼子的电荷密度和局部应变是决定取代基加成位置的有用指标。为了对面内金属富勒烯进行功能化，设计了一种新型的由面内金属富勒烯和锌卟啉组成的电子给体-受体偶联物，并对其性质进行了研究。该共轭化合物有望通过光激发诱导分子内电荷分离。

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