Catalytic and non-catalytic roles of pendant groups in the decomposition of N@C60: a DFT investigation

Abstract

The decomposition mechanism of N@C₆₀ derivatives has been elucidated by DFT calculations, revealing different roles of the pendant groups in the escape course of the incarcerated nitrogen. Whereas the pyrrolidine group facilitates the inversion of the incarcerated nitrogen, the cyclopropane group prohibits this process.