A theoretical study of transition metal complexes of C60 and C70 and their ring-opened alternatives |
| |
Authors: | Jemmis E D Sharma P K |
| |
Affiliation: | School of Chemistry, University of Hyderabad, Hyderabad 500 046, Andhra Pradesh, India. Jemmis@uohyd.ernet.in |
| |
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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|