Theoretical Study on the Reactivity and Regioselectivity of the Diels-Alder Reaction of Fullerene: Effects of Charges and Encapsulated Lanthanum on the Bis-Functionalization of C70.

摘要: Bis-adducts of fullerenes are important for both material and biological science. The first added substituent greatly impacts the reactivity regioselectivity fullerene. What determines bond how to control two crucial questions in synthesizing bis-adduct C70. Recently, an unexpected 12 o’clock isomer anthracene C70 was prepared with high yield by Diels–Alder (DA) reaction although three possible isomers (12, 2, 5 isomers) may be formed. In current study, beneath mechanism is systematically investigated density functional theory methods. Moreover, effects charges encapsulated lanthanum atom on reported. computational results successfully rationalize experimental observations Venkata et al. A way change DA put forward. kinetical promotion effect La elucidated.