Journal of the Chilean Chemical Society
versión On-line ISSN 0717-9707
WU, YAXIN et al. STUDY ON QSSR WITH THE ATOMIC IONICITY INDICES. J. Chil. Chem. Soc. [online]. 2008, vol.53, n.3, pp. 1588-1593. ISSN 0717-9707. doi: 10.4067/S0717-97072008000300008.
In this paper, we find that stretching vibration frequencies of the X=0 for series of R1R2C=0, (RO)2CO, RC02H, á-halogenated aldehydes, cross-RONO and R2NNO can be described by the ionicityindices of X and O atoms as follows: υ = aINI(O)+bINIX+c, where a, b, c are regression constants, and INI(X) , INI(O) represent the ionicityindices of X and O atoms. The efficiency of the model is verified by high correlation coefficients inthe range of 0.960-1.000. Similarly, the ultraviolet absorption energy of ketones can also be characterized by the ionicityindices of C and O as ΔE = aINI(O)+bINIX+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
Palabras clave : stretching vibration frequency; ultraviolet absorption spectrum; X=0 bond; ionicityindex.