Study on qssr with the atomic ionicity indices

• YAXIN WU ^[1] ; CHANGMING NIE ^[1] ; RONGYAN WU ^[1] ; SAIHONG JIANG ^[1] ; SONGNIAN WEN ^[1]
  1. [1] University of South China

     University of South China

     China

     
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 53, Nº. 3, 2008, págs. 1588-1593
• Idioma: inglés
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• Resumen

  • In this paper, we find that stretching vibration frequencies of the X=0 for series of R1R2C=0, (RO)2CO, RC0(2)H, á-halogenated aldehydes, cross-RONO and R2NNO can be described by the ionicityindices 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 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)+bINI X+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