Ti2S@D3h(24109)-C78: A sulfide cluster metallofullerene containing only transition metals inside the cage

Identifier:  PC:457

Handle: https://hdl.handle.net/20.500.11797/PC457

Authors:  Echegoyen, L.; Poblet, J.M.; Rodríguez-Fortea, A.; Murillo, J.; Triana, V.; Mulet-Gas, M.; Chen, N.; Li, F.-F.

Abstract:
A new titanium-based sulfide clusterfullerene, Ti2S@D3h(24109)-C78, has been successfully synthesized by arc-discharging graphite rods packed with pure TiO2 and graphite powder under an atmosphere of SO2 and helium. Multistage HPLC methods were utilized to isolate and purify the Ti2S@C78, and mass spectrometric characterization confirmed the composition of a Ti2S cluster within a C78 cage. UV-Vis-NIR absorption spectroscopy, electrochemical characterization and extensive DFT calculations led to the assignment of the cage symmetry to D3h(24109)-C78 and suggested an almost linear arrangement of the internal Ti2S cluster, with a formal transfer of six electrons from the cluster to the C78 cage.