title: A theoretical study of transition metal complexes of C60 and C70 and their ring-opened alternatives.
abstract: Ring opened structures of C60 and C70 are shown to be stabilized by complexation with transition metal fragments of the form CnHnM, where n = 3 to 6 and M = Cr, Mn, Fe, Co, and Rh. The ring opening of C60 and C70 is compared with the reverse process of the well-known catalytic conversion of acetylene into benzene. Calculations at the semi-empirical PM3(tm) level show that the 6-membered ring in C60 and C70 can be opened up in different ways through complexation with transition metal fragment. The mode of ring opening depends on the number of external 5- and 6-membered rings around the 6-membered ring being cleaved. The structures and energetics of the various ring-opened structures are discussed.
authors.affiliation: School of Chemistry, University of Hyderabad, Hyderabad 500 046, Andhra Pradesh, India. Jemmis@uohyd.ernet.in
authors.forename: E D
authors.initials: ED
authors.lastname: Jemmis
authors.forename: P K
authors.initials: PK
authors.lastname: Sharma
mesh_terms: D002244:Carbon / Q000737:chemistry*; D037741:Fullerenes; D008670:Metals / Q000737:chemistry; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D037741:Fullerenes; D008670:Metals; C069836:fullerene C70; D002244:Carbon; C069837:fullerene C60