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• W2093225857 endingPage "1507" @default.
• W2093225857 startingPage "1498" @default.
• W2093225857 abstract "Endohedral and external through-space NMR shieldings (TSNMRS) and the magnetic susceptibilities of the fullerene carbon cages of C50, C60, C60(-6), C70, and C70(-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." @default.
• W2093225857 created "2016-06-24" @default.
• W2093225857 creator A5044298019 @default.
• W2093225857 creator A5079661426 @default.
• W2093225857 creator A5082911307 @default.
• W2093225857 date "2008-01-16" @default.
• W2093225857 modified "2023-09-26" @default.
• W2093225857 title "Endohedral and External Through-Space Shieldings of the Fullerenes C₅₀, C₆₀, C₆₀^-⁶, C₇₀, and C₇₀^-⁶Visualization of (Anti)Aromaticity and Their Effects on the Chemical Shifts of Encapsulated Nuclei" @default.
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• W2093225857 doi "https://doi.org/10.1021/jo702316h" @default.

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