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A computer program for the automatic estimation of 1H NMR chemical shifts

✍ Scribed by Renate Bürgin Schaller; Ernö Pretsch

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
612 KB
Volume
290
Category
Article
ISSN
0003-2670

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✦ Synopsis

A computer program has been developed for predicting 'H NMR chemical shifts. It automatically finds the various substructures of a given molecule for which additivity rules are available. Several strategies have been used to widen the range of applicability. With ,200 test compounds, over 90% of the assigned chemical shifts of protons bonded to a carbon atom could be predicted. The mean deviation between observed and predicted values was 0.08 ppm with a standard deviation of 0.19 ppm.

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