Theoretical investigation on two different mechanisms of fulleropyrrolidine formation (original) (raw)

2016, Theoretical Chemistry Accounts

AM1 level, and finally DFT on geometries optimized at DFT level were considered. At DFT level, GGA (PBE), hybrid (PBE0) and meta-GGA (M06-2X) were used, with a 6-31+G(d) basis set. We proved that the release of NH 3 and the ring formation step in the first mechanism require a higher energy barrier compared to the second mechanism reaction steps like tautomerization and H 2 O departure. Thus, we can conclude that the second mechanism involving in a first step the azomethine ylide formation is more favorable than the first mechanism. The interest in using in a first step a semiempirical determination of reaction paths is highlighted, and the choice of the exchange-correlation functional is discussed.