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A new scaling procedure to correct semiempirical MEP and MEP-derived properties

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Summary

The MNDO, AM1, PM3, and ab initio 6–31G* and 6–31+G* MEPs for 21 neutral and 12 charged molecules were computed in layers ranging from 1.2 to 2.0 times the van der Waals radii of atoms. Semiempirical and ab initio MEPs for each layer and two groups of layers were compared to gain insight into the relationships between semiempirical and ab initio MEPs. A detailed statistical study allowed us to obtain a new set of scaling coefficients able to correct the semiempirical MEPs to provide better representations of the ab initio values. The corrected semiempirical MEPs were used to obtain electrostatic charges, whose quality was tested by the comparison between semiempirical Coulombic MEPs and ab initio quantum mechanical MEPs.

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Authors and Affiliations

  1. Dept. Enginyería Química, ETSEIB, U. Politécnica de Catalunya, Avgda Diagonal 647, 08028, Barcelona, Spain

    Carlos Alemán

  2. Dept. Farmacia, Unitat Fisicoquímica, Fac. Farmacia, U. Barcelona, Avgda Diagonal sn, 08028, Barcelona, Spain

    F. J. Luque

  3. Dept. Bioquímica, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, 08028, Barcelona, Spain

    Modesto Orozco

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  1. Carlos Alemán
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  2. F. J. Luque
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  3. Modesto Orozco
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Alemán, C., Luque, F.J. & Orozco, M. A new scaling procedure to correct semiempirical MEP and MEP-derived properties. J Computer-Aided Mol Des 7, 721–742 (1993). https://doi.org/10.1007/BF00125328

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