Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (11): 1059-1063.doi: 10.3866/PKU.WHXB20031115

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Correlation of 1H NMR for Alcohol+DMF Systems Based on SAFT

Xu Bo;Li Hao-Ran;Wang Cong-Min;Han Shi-Jun   

  1. Department of Chemistry, Zhejiang University, Hangzhou 310027
  • Received:2003-05-22 Revised:2003-07-16 Published:2003-11-15
  • Contact: Li Hao-Ran E-mail:lihr@zju.edu.cn

Abstract: Various chemical association models have been developed to fit the NMR chemical shift data of mixtures. However, pure chemical models retain the primary disadvantage of multiple adjustable parameters, which must be obtained especially for systems with a large number of different aggregates formed. A novel associated model based on statistic associating fluid theory (SAFT), which has less parameter, is proposed for correlating NMR chemical shift data for mixtures. The root mean square deviations (RMSD) of correlation for alcohol+ N,N-dimethylformamide (DMF) systems are less than 1.01%. Furthermore, the difference of δH-x curve trend between methanol+DMF system and methanol+hexane system is discussed. The crossing-association between alcohol and DMF which is stronger than self-association of alcohols is regarded as the main reason of such difference.

Key words: Statistic associating fluid theory (SAFT), Associated model, NMR,  Chemical shift,Alcohol, N,N-dimethylformamide (DMF)