NMR Properties of Polylithiated C60
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M. Bühl
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Article
📅
2000
🏛
John Wiley and Sons
🌐
German
⚖ 108 KB
Endohedral, 13 C, 7 Li, and nucleus-independent (NICS) chemical shifts are reported for selected Li n C 60 isomers (n = 6, 12, 18) at the GIAO (gauge-including atomic orbitals)-SCF/DZP//BP86/3±21G level. Li 6 C 60 closely resembles C 60 6± in terms of NMR criteria for aromaticity, as evidenced by an