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Electrostatic Molecular Potential Contour Maps from Ab-initio Calculations. 1. Biologically Significant Molecules. 2. Mechanism of Cationic Polymerization

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Chemical Applications of Atomic and Molecular Electrostatic Potentials

Abstract

In the portions of the hypersurface of the interaction energy between two molecules where polarization may be considered inessential to the understanding of the physical phenomenon under investigation, the interaction hypersurface may be well-approximated by electrostatic interactions. This approximation must be carefully controlled since its validity is not always well justified. In certain cases there may be a difference in exchange repulsion in a series of similar but not very closely related molecules approaching a substrate; however, such cases are the exception. The electrostatic potential arising from molecule A is completely defined at every point of the space if one knows the charge distribution (electronic and nuclear) of the molecule.1,2 When the electrostatic approximation is valid, electrostatic potential contour maps indicate vividly the potential field around a molecule as seen by an approaching reagent or a receptor site.

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Author information

Authors and Affiliations

  1. Department of Chemistry, The Johns Hopkins University, Baltimore, MD, 21218, USA

    Joyce J. Kaufman, P. C. Hariharan & Frank L. Tobin

  2. Department of Anesthesiology, The Johns Hopkins University School of Medicine, Baltimore, MD, 21205, USA

    Joyce J. Kaufman, P. C. Hariharan & Frank L. Tobin

  3. Laboratorio di Chimica Quantistica ed Energetica, Molecolare del C.N.R., Via Risorgimento 35, 56100, Pisa, Italy

    Carlo Petrongolo

  4. The Johns Hopkins University, USA

    Carlo Petrongolo

Authors
  1. Joyce J. Kaufman
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  2. P. C. Hariharan
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  3. Frank L. Tobin
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  4. Carlo Petrongolo
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Editor information

Editors and Affiliations

  1. University of New Orleans, New Orleans, Louisiana, USA

    Peter Politzer

  2. University of Minnesota, Minneapolis, Minnesota, USA

    Donald G. Truhlar

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Kaufman, J.J., Hariharan, P.C., Tobin, F.L., Petrongolo, C. (1981). Electrostatic Molecular Potential Contour Maps from Ab-initio Calculations. 1. Biologically Significant Molecules. 2. Mechanism of Cationic Polymerization. In: Politzer, P., Truhlar, D.G. (eds) Chemical Applications of Atomic and Molecular Electrostatic Potentials. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-9634-6_15

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  • DOI: https://doi.org/10.1007/978-1-4757-9634-6_15

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