内嵌富勒烯（endohedral fullerenes）由于其独特的结构及广阔的应用前景而引起科学界广泛的研究兴趣。通过氮原子取代碳笼上的碳原子而形成的内嵌金属氮杂富勒烯可以实现对内嵌富勒烯的碳笼骨架进行修饰，从而调控其电子性质。本项目提出对新型内嵌金属氮杂富勒烯开展系统的研究，首先合成一系列基于不同内嵌物（包括第三副族的钪，钇和镧系金属（除钷外）和第四副族金属钛及其原子簇）以及不同大小的氮杂碳笼的新型内嵌金属氮杂富勒烯，研究金属离子和氮杂碳笼大小与产率的关系，并探讨内嵌金属氮杂富勒烯的形成机理。然后将所合成的新型内嵌金属氮杂富勒烯进行分离纯化得到具有单一异构体氮杂碳笼结构的产物。还将选择几种产率较高的新型内嵌金属氮杂富勒烯，利用X射线单晶衍射法并结合理论计算确定其分子结构，并通过多种光谱手段和电化学表征其电子结构和物理性质，最后对其进行衍生化反应深入研究其化学性质，为其潜在应用奠定基础。

Endohedral fullerenes have been attracting great interest of fullerene community because of their peculiar structures and potential applications. By substituting the carbon atom of carbon cage with nitrogen atom, endohedral azafullerene thus formed can realize the skeletal modification of the carbon cage of endohedral fullerene, and consequently modulating its electronic property. In this project, we propose to carry out a systematic study on novel endohedral azafullerenes. First we will synthesize a series of novel endohedral azafullerens based on different entrapped species (including group IIIB metals including Sc, Y, lanthanide (except Pm),group IVB metal Ti and their clusters) and different azafullerene cages. From such comparative studies we will investigate the correlation between the production yield and the size of entrapped metal ion and azafullerene cage, and further study the formation mechanism of endohedral azafullerenes. The as-synthesized novel endohedral azafullerenes will then be isolated and purified as pure compounds with single isomeric structures. Furthermore, we will select several endohedral azafullerenes with relatively higher yield, and determine their molecular structures by X-ray single crystallography in combination with theoretical calculations. Their electronic property and physical properties will be also studied by versatile spectroscopic characterizations and electrochemical study. Finally, we will carry out the chemical derivatizations of these endohedral azafullerenes so as to understand their chemical properties, which would lay the foundation for the potential applications of endohedral azafullerenes.