Local reactivity through fukui function on endohedral mono-metallofullerenes

Analysis of local reactivity through f−, f° and f+ Fukui functions was performed for (La, Ce, Y, Sc, Gd, Nd, Eu, Tm and Yb)@C82 − C2v(9) mono-endohedral fullerenes. A clear difference was observed for trivalent and divalent compounds. For trivalent systems an amphoteric behavior was observed, which confirms the similarity found in previous studies about chemical reactivity in (La, Ce, Y, Sc, Gd)@C82 − C2v(9) compounds. However, in spite of Nd@C82 − C2v(9) is a trivalent compound, this system does not present an amphoteric behavior. In addition, divalent systems have not an amphoteric behavior either. Interestingly, in scientific literature there are several studies on functionalization of (La, Ce, Y, Sc, Gd)@C82 − C2v(9) endohedral fullerenes, which are trivalent systems and are the ones who present the amphoteric behavior, however, there is nothing of literature about functionalization of divalent systems, one of the reasons could be that divalent systems have a low yield in comparison with trivalent systems, however, Nd@C82 − C2v(9) is a trivalent system and has a high yield, nonetheless, this system has not been functionalized either and one of the answers could be in the amphoteric or non amphoteric behavior of the compounds. Additionally, it is worth to mention that this study is the first local reactivity analysis through Fukui functions on these compounds.