Charge controlled changes in the cluster and spin dynamics of Sc3N@C80(CF3)2: the flexible spin density distribution and its impact on ESR spectra†
Abstract
Cluster and spin dynamics of a Sc3N@C80(CF3)2 derivative are studied by DFT in different charge states, from −3 to +1. For the neutral Sc3N@C80(CF3)2, static DFT computations of many cluster conformers as well as Born–Oppenheimer molecular dynamics (BOMD) show that addition of two CF3 groups to Sc3N@C80 significantly changes dynamics of the Sc3N cluster: instead of free rotation as in Sc3N@C80, the cluster in Sc3N@C80(CF3)2 exhibits only hindered motions. Similar cluster dynamics is found in the mono- and trianions of Sc3N@C80(CF3)2, while free rotation of the cluster is found in the