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13C chemical shielding tensors in single crystals of tetraacetylethane

โœ Scribed by K. Takegoshi; C.A. McDowell


Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
527 KB
Volume
123
Category
Article
ISSN
0009-2614

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โœฆ Synopsis


The orientations of the principal axes of the 13C chemical shielding tensor of the double-bonded C5 carbon nucleus in smgle crystals of 1,1,2,2-tetraacetylethane are essentially identical with those of an aromatIc carbon nucleus. That observation and the similarities between the tensors of the carbonyl and the enolic carbon nuctei result from strong intramolecular hydrogen bonding.


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The anisotropies, Atr, of the ]H and 13C nuclear shielding tensors of chloroform were determined experimentally and theoretically. The liquid crystal NMR ENEMIX method gives Ao" c = --51.8 to --51.4 ppm in excellent agreement with ab initio GIAO SCF/MCSCF calculations resulting in -51 ppm, preferrin