科研之友
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摘要
In order to predict the structures of the detected and assumed endohedral metallofullerene Sc2S@C-68, and Sc2O2@C-68, and provide insights into their structures and properties, we have studied all of the isomers of C-68 and tens of candidate isomers of Sc2S@C-68 and Sc2O2@C-68. The results show that Sc2S@C-68 shares the same parent cage as Sc2C2@C-68:6073, however Sc2O2 is ready to be encaged inside C-68:6094. The calculations demonstrate that the transferred electrons from the encaged Sc2S and Sc2O2 clusters stabilize the active cages. Sc2S is V-shaped inside the cage whereas Sc2O2 is square-like inside the cage. Interestingly, the two Sc atoms of Sc2O2@C-68 have no tendency to bond with the two fused pentagons of C-68:6094 and unusually form a Sc-Sc single bond. The calculations show that encagement of Sc2O2 in C-68:6094 is more favourable than that of Sc2S inside C-68:6073, and that the HOMO-LUMO gap of Sc2O2@C-68 is evidently broader than that of Sc2S@C-68. These results suggest that there is a distinct possibility that the detected compound is Sc2O2@C-68 and at least Sc2O2@C-68 is much easier to synthesize under similar experimental conditions. The MS and UV spectra are provided to help their structural identification in the future.
- 出版日期2015
- 单位西南大学
