Calculations and assignments of endohedral helium-3 chemical shifts of open-cage fullerenes and higher fullerenes |
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| Authors: | Guan-Wu Wang Ping Wu |
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| Institution: | 1. Hefei National Laboratory for Physical Sciences at Microscale and Department of Chemistry, University of Science and Technology of China, 230026, Hefei, Anhui, People’s Republic of China
2. State Key Laboratory of Applied Organic Chemistry, Lanzhou University, 730000, Lanzhou, Gansu, People’s Republic of China
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| Abstract: | The endohedral 3He NMR chemical shifts of open-cage fullerene compounds and higher fullerenes 3He@C n (n = 82, 84, 86) have been calculated at the GIAO-B3LYP/3-21G//AM1 level. The predicted 3He NMR chemical shifts of open-cage fullerene compounds agree well with the experimental data. More importantly, the challenging peak assignments in the two 3He NMR spectra of higher fullerenes have been successfully achieved by our computed endohedral 3He chemical shifts in combination with experimental results. |
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