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Computed 13 C NMR Chemical Shifts via Empirically Scaled GIAO Shieldings and Molecular Mechanics Geometries. Conformation and Configuration from 13 C Shifts

โœ Scribed by Forsyth, David A.; Sebag, Albert B.


Book ID
121467014
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
262 KB
Volume
119
Category
Article
ISSN
0002-7863

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## Abstract The ^13^C and ^15^N absolute shieldings of 28 compounds have been calculated at the GIAO/B3LYP/6โ€311 + + G\*\* level to complete a collection of data already published. This has allowed us to devise new equations relating ฮด and ฯƒ for these nuclei based on 461 points (^13^C) and 70(72) p