离子性指数、立体效应参数与膦类化合物31P NMR δP的关系

利用离子性指数(INI)和立体效应参数（α、β、γ）对100个膦化合物中磷原子进行结构表征，并与其核磁共振磷谱(³¹P NMR)建立了优良的定量构谱相关(QSSR)模型：δ_P=-163.695 3-1.003 1INI+34.632 7α+13.892 9β-3.331 7γ. 建模的计算值、留一法(Leave-One-Out, LOO)交互校验(Cross-Validation, CV)预测值的复相关系数(R)分别为0.976 5和0.973 9. 所建模型不仅在一定程度上阐明了膦类化合物³¹P NMR谱化学位移与其分子结构信息之间的关系，同时也提供了一种从理论上计算膦类化合物³¹P NMR谱化学位移的新方法，并对深入了解膦类化合物结构与性能的关系及解析、预测其³¹P NMR谱提供了一定的理论依据.

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

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: δ_P=-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.