Does Gd@C-82 have an anomalous endohedral structure? Synthesis and single crystal X-ray structure of the carbene adduct

Akasaka T; Kono T; Takematsu Y; Nikawa H; Nakahodo T; Wakahara T; Ishitsuka MO; Tsuchiya T; Maeda Y; Liu MTH; Yoza K; Kato T; Yamamoto K; Mizorogi N; Slanina Z; Nagase S

Journal of the American Chemical Society, Vol.130, No.39, 12840-12840, 2008

Akasaka T, Kono T, Takematsu Y, Nikawa H, Nakahodo T, Wakahara T, Ishitsuka MO, Tsuchiya T, Maeda Y, Liu MTH, Yoza K, Kato T, Yamamoto K, Mizorogi N, Slanina Z, Nagase S

We report here the results on single crystal X-ray crystallographic analysis of the Gd@C-82 carbene adduct (Gd@C-82(Ad), Ad = adamantylidene). The Gd atom in Gd@C-82(Ad) is located at an off-centered position near a hexagonal ring in the C-2V-C-82 cage, as found for M@C-82 (M = Sc and La) and La@C-82(Ad). Theoretical calculation also confirms the position of the Gd atom in the X-ray crystal structure.