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Sc2O@C78: Calculations of the yield ratio for two observed isomers |
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| Authors: | Zdeněk Slanina Filip Uhlík Lai Feng Ludwik Adamowicz |
| Affiliation: | 1. Life Science Center of Tsukuba Advanced Research Alliance, University of Tsukuba, Tsukuba, Ibaraki, Japan;2. Department of Physical and Macromolecular Chemistry, Charles University in Prague, Faculty of Science, Praha 2, Czech Republic;3. College of Physics, Optoelectronics and Energy &4. Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou, China;5. Department of Chemistry &6. Biochemistry, University of Arizona, Tucson, AZ, USA |
| Abstract: | The very recently observed production ratio 3:1 between Sc2O@C78(C2v/3) and Sc2O@C78(D3h/5) endohedrals can be reproduced in quantum-chemical calculations though only after a transition from the DFT to MP2 approach. It is concluded that the C2v/3-cage-based species should be lower in the potential energy by about 1.5 kcal/mol. |
| Keywords: | Heterometallofullerenes IPR C78 Sc2O encapsulation relative yields of endohedrals Gibbs-energy evaluations |