J. Am. Chem. Soc.,
Web Release Date: January 20,
Analysis of Lanthanide-Induced NMR Shifts of the Ce@C82 Anion
Center for Tsukuba Advanced Research Alliance, University of Tsukuba, Tsukuba, Ibaraki 305-8577, Japan, Bruker Biospin K. K., Tsukuba, Ibaraki 305-0051, Japan, Department of Theoretical Molecular Science, Institute for Molecular Science, Okazaki, Aichi 444-8585, Japan, and University of Houston, Houston, Texas 77204-5003
The mapping of bond connectivity in the carbon cage of [Ce@C82]- and full assignment of the NMR lines were successfully achieved by means of 2D INADEQUATE NMR measurement. Paramagnetic NMR analysis shows that the Ce atom in [Ce@C82]- is located at an off-centered position adjacent to a hexagonal ring along the C2 axis of the C2v-C82 cage.