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13C NMR chemical shifts of methyl cation and anion: A relationship between chemical shift and charge?

✍ Scribed by Kenneth B. Wiberg; Jack D. Hammer; Todd A. Keith; Kurt Zilm

Publisher
Elsevier Science
Year
1997
Tongue
French
Weight
222 KB
Volume
38
Category
Article
ISSN
0040-4039

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✦ Synopsis

The chemical shifts of methyl cation and anion have been calculated. The tensor components about the out-of-plane p orbitals were essentially the same, but the components about the in-plane axes differed by over 700 ppm. The experimental chemical shifts of benzene and the aromatic ions fall on the line connecting the shifts and charges of the methyl ions. These data are correlated by a simple model, that also accounts for the large downfield shifts found with carbenes. No direct connection between charge and chemical shift was found.

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## Reference Data 13C NMR Chemical Shifts of N u nsubstituted-and N-MethyI-Pyramle Derivatives 13C shielding data for 100 derivatives of pyrazole are reported. These include methyl, ethyl, n-propyl, tert-butyl, phenyl, hydroxymethyl, carboxyl, ethoxycarbonyl, cyano. amino, hydrazino, nitro, azido,