Issue 24, 2002
From the journal:

Physical Chemistry Chemical Physics

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

G. Menegon,*a   K. Shimizu,b   J. P. S. Farah,b   L. G. Dias*a  and  H. Chaimovicha  

* Corresponding authors

a Department of Biochemistry, Institute of Chemistry, University of São Paulo, São Paulo, SP, Brazil
E-mail: garantes@iq.usp.br, lgdias@iq.usp.br

b Department of Chemistry, Institute of Chemistry, University of São Paulo, São Paulo, SP, Brazil

Abstract

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.

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Article information

DOI
https://doi.org/10.1039/B206991A
Article type
Paper
Submitted
17 Jul 2002
Accepted
25 Oct 2002
First published
13 Nov 2002

Phys. Chem. Chem. Phys., 2002,4, 5933-5936

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

G. Menegon, K. Shimizu, J. P. S. Farah, L. G. Dias and H. Chaimovich, Phys. Chem. Chem. Phys., 2002, 4, 5933 DOI: 10.1039/B206991A

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