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Calculating accurate proton chemical shifts of organic molecules with density functional methods and modest basis sets

Jain, Rupal ; Bally, Thomas ; Rablen, Paul R.

In: The Journal of Organic Chemistry, 2009, vol. 74, no. 11, p. 4017–4023

The purpose of this paper is to convince practitioners of ¹H NMR spectroscopy to consider simple quantum chemical calculations as a viable option to aid them in the assignment of their spectra. To this end, it is demonstrated, on a test set of 80 conformationally stable molecules of various kinds carrying different functional groups, that, in contrast to what is claimed in the literature, large...