The 1 H and 13 C NMR chemical shifts of 48 industrially preferred solvents in six commonly used deuterated NMR solvents (CDCl 3 , acetone-d 6 , DMSO-d 6 , acetonitrile-d 3 , methanol-d 4 , and D 2 O) are reported. This work supplements the compilation of NMR data published by Gottlieb, Kotlyar, and Nudelman (J. Org. Chem. 1997, 62, 7512) by providing spectral parameters for solvents that were not commonly utilized at the time of their original report. Data are specifically included for solvents, such as 2-Me-THF, n-heptane, and iso-propyl acetate, which are being used more frequently as the chemical industry aims to adopt greener, safer, and more sustainable solvents. These spectral tables simplify the identification of these solvents as impurities in NMR spectra following their use in synthesis and workup protocols.
In this paper we show how graphical analysis of ligand effect data for families of ligands should be combined with regression analysis in order to gain a more self-consistent interpretation of regression results. If a steric threshold shows up in the graphical analysis of the data for the trialkyl ligands (AR 3 ), then the threshold must show up in regression analysis of the full set of data. Similarly, the dependence of the data for the isosteric ligands A(p-XC 6 H 4 ) 3 must have the same dependence on the electronic parameter χ that we find for the regression analysis for the full set of data. Finally, graphical analysis for both AR 3 and A(p-XC 6 H 4 ) 3 families shows vividly whether steric effects and/or aryl effects belong in the full analysis. Thus, for results of any regression analysis to be acceptable, they must be consistent with the results of graphical analysis.
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