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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1002/chin.199003059

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1432-2234

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Calculations and assignments of endohedral helium

Authors: GuanWu Wang Ping Wu
Publish Date: 2009/02/06
Volume: 123, Issue: 5-6, Pages: 375-381
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Abstract

The endohedral 3He NMR chemical shifts of opencage fullerene compounds and higher fullerenes 3HeC n n = 82 84 86 have been calculated at the GIAOB3LYP/321G//AM1 level The predicted 3He NMR chemical shifts of opencage 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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