期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 73, 期 4, 页码 1498-1507出版社
AMER CHEMICAL SOC
DOI: 10.1021/jo702316h
关键词
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Endohedral and external through-space NMR shieldings (TSNMRS) and the magnetic susceptibilities of the fullerene carbon cages Of C-50, C-60, C-60(-6), C-70, and C-70(-6) were assessed by ab initio molecular orbital calculations. Employing the nucleus-independent chemical shift (NICS) concept, these TSNMRS were visualized as isochemical shielding surfaces (ICSS) and were applied to quantitatively estimate either the aromaticity or the anti-aromaticity on the fullerene surface pertaining to the five- or six-membered ring moieties and the shielding of any nuclei enclosed within the carbon cages. Differences between the NICSs calculated at the center of the fullerene carbon cages and the experimental chemical shifts of encapsulated NMR-active nuclei as well as experimental shieldings observed for different encapsulated nuclei were able to be understood readily for the first time.
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