Author, as appears in the article.: Echegoyen, L. Poblet, J.M. Rodríguez-Fortea, A. Murillo, J. Triana, V. Mulet-Gas, M. Chen, N. Li, F.-F.
Department: Química Física i Inorgànica
e-ISSN: 2041-6539
URV's Author/s: RODRÍGUEZ-FORTEA, ANTONIO; POBLET RIUS, JOSEP MARIA
Keywords: DFT calculation Metallofullerenes Electrochemical characterizations Sulfur dioxide
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.
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 2041-6520
Last page: 3410
Journal volume: 4
Papper version: info:eu-repo/semantics/acceptedVersion
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Entity: Universitat Rovira i Virgili.
Journal publication year: 2013
First page: 3404
Repositori URV