Prediction among different spectroscopic properties for aqueous systems

摘要

Spectroscopic properties obtained by NMR and vibrational spectra both reflect the microscopic environment of solutions,and the local composition (LC) theory can be used to study environmental effects on spectroscopic properties.Based on the LC model,the relationship between NMR and vibrational spectra,including infrared (IR) spectroscopy and Raman,were investigated.For the aqueous systems-water+N,N-dimethylformamide,water+acetone,water+methanol,and water+ethanol,we performed prediction between concentration-dependent peak positions of IR and Raman,as well as between concentration-dependent vibrational properties and ~1H NMR chemical shifts.The results showed that reliable prediction could be achieved with the help of the LC model.This suggests that ~1H NMR chemical shifts and vibrational spectroscopic properties may tell us the same story about the local environment encountered in solution.