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Density functional theory calculations of 17O NMR chemical shifts for substituted trifluoromethyl aryl ketones

✍ Scribed by Ito Chao; Ko-Wen Chen; Kwang-Ting Liu; Chia-Chin Tsoo

Book ID
104258663
Publisher
Elsevier Science
Year
1998
Tongue
French
Weight
220 KB
Volume
39
Category
Article
ISSN
0040-4039

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✦ Synopsis

A good 17cΒ°rrelatiΒ°n is found between density functmnal theory calculated carbonyl 0 NMR chemical shifts and those observed in CCI, solution for 16 ~tled ketones. The calculated values are in good agreement, 0-5 ppm in most cases, with observed ones and show a linear relationship against cr + constants. The implication of these observations is discussed.

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