Chinese Journal of Chemistry
© SIOC, CAS, Shanghai & WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Cover Picture: Identification of the Most Stable Sc2C80 Isomers: Structure, Electronic Property, and Molecular Spectra Investigations (Chin. J. Chem. 4/2012)
The cover picture shows three Sc2@C80 isomers predicted by theoretical calculations. The calculated results clearly show that Sc2@C80-Ih, Sc2@C80-D5h, and Sc2C2@C78-C2v can be identified as three isomers corresponding to the experimentally isolated Sc2C80 isomers. Frontier molecular orbital analysis indicates that the two Sc2@C80 isomers have a charge state as (Sc3+)2@C806− and the Sc2C2@C78 has a charge state of (Sc3+)2C22−@C784−. Moreover, the metal-cage covalent interactions have been studied to reveal the dynamics of endohedral moiety. The vertical electron affinity, vertical ionization potential, infrared spectra and 13C nuclear magnetic resonance spectra have been also computed to further disclose the molecular structures and properties. More details are discussed in the article by Wang et al. on page 765–770.