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The 4 proton signals of caffeine, dissolved in carbon tetrachloride, were investigated as functions of benzene concentrations in a very large concentration range. Shifts of the 4 signals were measured relative to both internal and external reference. Scatchard plots of the internally referenced data were curved downwards, the degree of curving increasing from 7-methyl/8-H to 3-methyl to 1-methyl. The 1-methyl plot even showed a maximum in the observed relative shifts ⊿ oi  which turned to negative values for high benzene concentrations. Scatchard plots of the externally referenced data were curved upwards.

zeitschrift für naturforschung b

Molecular Complexes, V [1, 2]  1 H NMR Investigation of the Caffeine Benzene Complex Followed by AUS Correction of Experimental Data Structural Requirements for Substances to Serve as Internal Reference in Investigations of Weak Complexes