STUDY ON QSSR WITH THE ATOMIC IONICITY INDICES
Yaxin Wu, Changming Nie, Rongyan Wu, SAIHONG JIANG, SONGNIAN WEN · Journal of the Chilean Chemical Society · 2008
In this paper, we find that stretching vibration frequencies of the X=O for series of R 1 R 2 C=O, (RO) 2 CO, RCO 2 H, α-halogenated aldehydes, cross-RONO and R 2 NNO can be described by the ionicity indices of X and O atoms as follows: υ = aINI (O) +bINI (X) +c, where a, b, c are regression constants, and INI (X) , INI (O) represent the ionicity indices of X and O atoms.The efficiency of the model is verified by high correlation coefficients in the range of 0.960-1.000.Similarly, the ultraviolet absorption energy of ketones can also be characterized by the ionicity indices of C and O as ΔE = aINI (O) +bINI (C) +c.The predicted results are in good agreement with the experimental ones.Furthermore, the good stability and powerful predictive ability of those models are proved by LOO method.