Chinese Journal of Magnetic Resonance ›› 2006, Vol. 23 ›› Issue (2): 261-269.

• Articles • Previous Articles     Next Articles

Calculating 31P Chemical Shifts of Phosphines Based on the Ionicity Index  and Stereoscopic Effect Index of the Compounds

  

  1. College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, China
  • Received:2005-08-18 Revised:2005-10-26 Published:2006-06-05 Online:2006-06-05
  • Supported by:

    山西省自然科学基金项目(20041013)与山西省工业攻关基金项目(2006031204).

Abstract:

A model was proposed for calculating 31P chemical shifts of the phosphorus atoms in phosphine and its derivatives from the ionicity indices (INI) and the stereoscopic effect parameters (α, β, γ)of the compounds: δP=-163.695 3-1.003 1INI+34.632 7α+13.892 9β-3.331 7γ. Correlation coefficients of the proposed model and leave-one-out cross-validation were 0.976 5 and 0.973 9, respectively. This model not only provides a new method to calculate 31P chemical shifts of phosphines, but also establishes the relationship between the 31P chemical shifts of phosphines and their molecular structures. In addition, it can be used to predict the 31P chemical shifts of phosphine derivatives.

Key words: 31P NMR, phosphine,  ionicity index, stereoscopic effect parameter

CLC Number: