Skip to main content
Log in

The electrostatical molecular potential — A tool for the prediction of electrostatic molecular interaction properties

  • Original Investigations
  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

Abstract

Starting from the molecular potential we get, by using elementary electrostatics, information about energetically favoured regions for interaction with ions and dipoles around H2O and H2CO. The molecule-dipole interaction is represented by the electric field patterns.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Similar content being viewed by others

References

  1. Scrocco, E., Tomasi, J.: Top. Curr. Chem.42, 95 (1973) and references therein

    Google Scholar 

  2. Petrongolo, C., Preston, H. J. T., Kaufmann, J. J.: Int. J. Quant. Chem.13, 457 (1978)

    Google Scholar 

  3. Berthod, H., Pullman, A.: Chem. Phys. Letters32, 233 (1975)

    Google Scholar 

  4. Pullman, A.: Colloques internatiaux du C.N.R.S. No. 256, p. 103, Menton 1976

    Google Scholar 

  5. Pullman, B., Goldblum, A., Berthod, H.: Biochem. Biophys. Res. Comm.77, 1166 (1977)

    Google Scholar 

  6. Goldblum, A., Pullman, B.: Theoret. Chim. Acta (Berl.)47, 345 (1978)

    Google Scholar 

  7. Giessner-Prettre, C., Pullman, A.: Theoret. Chim. Acta (Berl.)25, 83 (1972)

    Google Scholar 

  8. Giessner-Prettre, C., Pullman, A.: Theoret. Chim. Acta (Berl.)33, 91 (1974)

    Google Scholar 

  9. Giessner-Prettre, C., Pullman, A.: Theoret. Chim. Acta (Berl.)37, 335 (1975)

    Google Scholar 

  10. Caballol, R., Gallifa, R., Martin, M., Carbo, R.: Chem. Phys. Letters25, 89 (1974)

    Google Scholar 

  11. Allen, L. C.: J. Am. Chem. Soc.97, 6921 (1975)

    Google Scholar 

  12. Kollman, P. A.: J. Am. Chem. Soc.100, 2974 (1978)

    Google Scholar 

  13. Δ = div grad; ▽ = grad

  14. Margenau, H., Kestner, N. R.: Theory of intermolecular forces. Oxford: Pergamon Press; 1969

    Google Scholar 

  15. Stuart, R. F.: J. Chem. Phys.50, 2485 (1969)

    Google Scholar 

  16. Schuster, P., Marius, W., Pullman, A., Berthod, H.: Theoret. Chim. Acta (Berl.)40, 323 (1975)

    Google Scholar 

  17. Schuster, P., Jakubetz, W., Marius, W.: Top. Curr. Chem.60, 1 (1975)

    Google Scholar 

  18. Pullman, A., in: Metal-ligand interactions in organic chemistry and biochemistry, part 1, p. 1, (B. Pullman, N. Goldblum, eds.) Dordrecht: D. Reidel 1977

    Google Scholar 

  19. Kollman, P. A., Allen, L. C.: Theoret. Chim. Acta (Berl.)19, 20 (1970)

    Google Scholar 

  20. Morokuma, K.: J. Chem. Phys.55, 1236 (1971)

    Google Scholar 

  21. Schuster, P., in: Intermolecular interactions: From diatomics to biopolymers, p. 363 (B. Pullman, ed.) New York: J. Wiley 1978

    Google Scholar 

  22. Ranghino, G., Clementi, E.: Gazz. Chim. Ital.108, 157 (1978)

    Google Scholar 

  23. Schuster, P., in The hydrogen bond, p. 25. (P. Schuster, G. Zundel, C. Sandorfy, eds.), Amsterdam: North Holland 1976

    Google Scholar 

  24. Kistenmacher, H., Lie, G. C., Popkie, H., Clementi, E. J. Chem. Phys.61, 546 (1974)

    Google Scholar 

  25. DelBene, J. E. J. Chem. Phys.55, 4633 (1971)

    Google Scholar 

  26. Petrongolo, C., Popkie, H. E., Preston, H. J. T., Kaufmann, J. J.: Int. J. Quant. Chem. (in press)

  27. DelBene, J. E.: J. Chem. Phys.58, 3139 (1973)

    Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Rights and permissions

Reprints and permissions

About this article

Cite this article

Peinel, G., Frischleder, H. & Birnstock, F. The electrostatical molecular potential — A tool for the prediction of electrostatic molecular interaction properties. Theoret. Chim. Acta 57, 245–253 (1980). https://doi.org/10.1007/BF00554105

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00554105

Key words

Navigation