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Comparison of experimental (black bars) and calculated (blue and red bars) 1JNH values of (R)-TRIP·3,4,5,8 show an excellent agreement between experimental values and calculated values using solvent relaxed structures, with the exception of (R)-TRIP·4E; only ion pair structures are considered in the calculations; values of the E/Z isomers were Boltzmann averaged over the two experimentally observed conformations, see text.
