Theoretical Design of Endohedral Metallofullerene Derivatives for Applying Molecular Devices

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。

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.