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Empirical computation of 13C NMR chemical shifts

✍ Scribed by Carlos Jaime

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 353 KB
Volume: 28
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1260280109

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✦ Synopsis

Abstract

An equation correlating ^13^C NMR chemical shifts and the global van der Waals energy of the carbon atoms (rms deviation δ ≤ 2.6 ppm) in aliphatic hydrocarbons, alcohols and chlorinated derivatives was derived. Molecular mechanics calculations have been used to determine the global van der Waals energy.

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