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Prediction of the carbon-13 NMR chemical shifts of polysubstituted benzenes with homogeneous substituents

✍ Scribed by V. I. Dostovalova; L. A. Fedorov; J. Paasivirta

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
386 KB
Volume
29
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

A new incremental scheme for the calculation of the ^13^C NMR chemical shifts in polysubstituted benzenes with homogeneous substituents was derived and applied to spectral prediction for C~6~X~n~H~6−n~ where XCH~3~, C~2~H~5~, i‐C~3~H~7~, CF~3~, F, Cl, Br, COOH. Owing to the use of only two‐particle increments the procedure is simple enough to be carried out on hand calculators, and gives complete agreement with experimental values within a few tenths of a ppm in all cases compared (76 compounds). The ^13^C NMR chemical shift was predicted for hexaethylbenzene with a good fit to the experiment value, and also for 20 unmeasured compounds. The present scheme can be used as an algorithm in structure‐searching programs for personal computers, and in data‐based systems.

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