Parameterization of the electronegativity equalization method based on the charge model 1

Autor(es)

Menegon‚ G. ; Shimizu‚ K. ; Farah‚ JPS ; Dias‚ LG ; Chaimovich‚ H.

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. 4, n. 24, p. 5933-5936, 2002.

Resumo

Fast calculation of charge distributions in molecules is feasible in the electronegativity equalization method, EEM. Atomic electronegativities and hardnesses, fundamental parameters in EEM, were obtained here by using CM1 atomic charges at semiempirical PM3 level as targets. A new optimization approach composed of Genetic and Simplex algorithms is also described. The correlation between EEM and CM1 charges improved considerably (correlation coefficient improved from 0.931 to 0.977, standard deviation from 0.079 to 0.032 and Fisher's F from 31 627 to 102 977, for 4093 data points) in comparison to previous EEM parameters ( L. G. Dias et al., Chem. Phys., 2002, 282, 237, ref. 23). Atomic parameters obtained here are discussed and compared to other EEM schemes and to parameters derived from empirical approaches. (AU)

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