Empirical computation of 13C NMR chemical shifts

Carlos Jaime

doi:10.1002/mrc.1260280109

Empirical computation of ¹³C NMR chemical shifts

Carlos Jaime

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

7 Citations (Scopus)

Abstract

An equation correlating 13C 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. Copyright © 1990 John Wiley & Sons, Ltd.

Original language	English
Pages (from-to)	42-46
Journal	Magnetic Resonance in Chemistry
Volume	28
Issue number	1
DOIs	https://doi.org/10.1002/mrc.1260280109
Publication status	Published - 1 Jan 1990

Keywords

13 C NMR
Empirical correlation
Molecular mechanics

Access to Document

10.1002/mrc.1260280109

Cite this

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AB - An equation correlating 13C 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. Copyright © 1990 John Wiley & Sons, Ltd.

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