B3LYP/6-31G* Computations of C60F36(g) Isomers |
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| Authors: | Zden
k Slanina Olga V. Boltalina Kaoru Kobayashi Shigeru Nagase |
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| Affiliation: | a Department of Theoretical Studies, Institute for Molecular Science, Okazaki, Aichi, Japanb Institute of Chemistry, Academia Sinica, Taipei, Taiwan, R.O.C.c Chemistry Department, Moscow State University, Moscow, Russia |
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| Abstract: | Three isomers of C60F36 have been known from the experiment. Previous computations, however, suggested five low-energy isomers though different methods do not always agree on the separation energetics. The present B3LYP/6-31G* computations support the observation of just three species. However, the computed energetics must still be adjusted in order to reproduce the observed concentration ratios. |
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| Keywords: | 19F NMR Isomers Gibbs energy DFT calculations |
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