Simple local composition model for 1H NMR chemical shift of mixtures

Abstract

Various chemical association models have been developed to fit the chemical shift data of mixtures. However, pure chemical models retain the primary disadvantage of multiple adjustable parameters. A simple semi-empirical physical local composition model is presented in this Letter. The 50 sets of data for 14 systems were correlated, indicating that the new model can well correlate the 1H NMR chemical shift data of binary mixtures with only one parameter. The distinguishing feature of this model is that the built-in temperature dependence of parameter makes it able to predict the temperature variation on NMR chemical shift data.