A study of dynamic behavior of transition metal complexes with fullerene C60 using density function theory

► Structures of η2-C60MLn complexes were investigated by DFT. ► MLn rotation mechanism in η2-C60MLn was theoretically modelized. ► Stationary points on PES for haptotropic rearrangements in η2-C60MLn were localized. ► Activation barriers of MLn rotation and haptotropic rearrangements were calculated.