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Self consistent field theory of solvent effects representation by continuum models: Introduction of desolvation contribution

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Abstract

We examine the representation of solvent effects by continuum models in the frame of the Reaction Field Theory. Particular attention is devoted to the problem raised by the adaptation of the current methods of Quantum Chemistry in the Self Consistent Field approximation especially at a semiempirical level.

A critical examination of the literature in the field shows that, for the main part, the proposed methods suffer from theoretical internal incoherence.

As an illustration of this study, we propose an extension of the generalized Born formula which is able to account for the desolvation effects produced by the specific neighborhood of each center of the solvated species.

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References

  1. Tapia, O.: Quantum theory of chemical reactions, Vol. II, p. 25, R. Daudel et al. Eds., Dordrecht: Reidel 1980

    Google Scholar 

  2. Claverie, P.: Quantum theory of chemical reactions, Vol. III, p. 151, R. Daudel et al. Eds. Dordrecht: Reidel 1982

    Google Scholar 

  3. Böttcher, C.: Theory of electric polarization, Vol. 1, Amsterdam: Elsevier 1973

    Google Scholar 

  4. Tapia, O.: Molecular interactions, Vol. 3, p. 47, H. Ratajczak, and W. J. Orville-Thomas Eds. New York: Wiley 1982

    Google Scholar 

  5. Rinaldi, D., Rivail, J. L.: Theoret. Chim. Acta (Berl.)32, 57 (1973)

    Article  CAS  Google Scholar 

  6. Germer, Jr., H. A.: Theoret. Chim. Acta (Berl.)34, 145 (1974)

    Article  CAS  Google Scholar 

  7. Germer, Jr., H. A.: Theoret. Chim. Acta (Berl.)35, 273 (1974)

    Article  CAS  Google Scholar 

  8. Hylton, J., Christoffersen, R., Hall, G.: Chem. Phys. Lett.24, 501 (1974)

    Article  CAS  Google Scholar 

  9. Tapia, O., Goscinski, O.: Mol. Phys.29, 1653 (1975)

    Article  CAS  Google Scholar 

  10. Rivail, J. L., Rinaldi, D.: Chem. Phys.18, 233 (1976)

    Article  CAS  Google Scholar 

  11. Hylton, J., Christoffersen, R., Hall, G.: J. Am. Chem. Soc.98, 7191 (1976)

    Article  Google Scholar 

  12. Miertus, S., Kysel, O.: Chem. Phys.21, 27 (1977)

    Article  CAS  Google Scholar 

  13. Constanciel, R., Tapia, O.: Theoret. Chim. Acta (Berl.)48, 75 (1978)

    Article  CAS  Google Scholar 

  14. Lamborelle, C., Tapia, O.: Chem. Phys.42, 25 (1979)

    Article  CAS  Google Scholar 

  15. Klopman, G., Andreozzi, P.: Theoret. Chim. Acta (Berl.)55, 77 (1980)

    Article  CAS  Google Scholar 

  16. Constanciel, R., Contreras Ramos, R.: C.R. Acad. Sc. (Paris)296, 333 (1983)

    CAS  Google Scholar 

  17. Ben-Naim, A.: J. Phys. Chem.82, 792 (1978)

    Article  CAS  Google Scholar 

  18. Hill, T. L.: Statistical mechanics, New-York: McGraw-Hill 1956

    Google Scholar 

  19. Barriol, J.: C. R. Acad. Sc. (Paris)278, 637 (1974)

    CAS  Google Scholar 

  20. Debye, P.: Polar molecules, New York: Dover 1945

    Google Scholar 

  21. Blaive, B.: Thèse de Doctorat d’état, Université de Marseille III, 1980

  22. Contreras, R.: Thèse de Doctorat de 3e Cycle, Université de Paris VI, 1982

  23. Constanciel R., Contreras R.: submitted for publication

  24. Born, M.: Z. Phys.1, 45 (1920)

    Article  CAS  Google Scholar 

  25. Valatin, J. G.: Lect. Theor. Phys.4, 1 (1962)

    Google Scholar 

  26. Kirkwood, J. G.: J. Chem. Phys.2, 351 (1934)

    Article  CAS  Google Scholar 

  27. Hoijtink, G. S., de Boer, E., van der Meij, P. H. Weijland, W. P.: Rec. Trav. Chim.75, 487 (1956)

    CAS  Google Scholar 

  28. Jano, O.: C.R. Acad. Sc. (Paris)261, 103 (1965)

    CAS  Google Scholar 

  29. Chalvet, O., Daudel, R., Jano, O., Peradejordi, F.: Modem Quantum Chemistry, Vol. 2 p. 165 Sinanoglu, O. Ed. New York: Academic Press 1965

    Google Scholar 

  30. Klopman, G.: Chem. Phys. Lett.1, 200 (1967)

    Article  CAS  Google Scholar 

  31. Constanciel, R., Contreras Ramos, R.: C.R. Acad. Sc. (Paris)296 417 (1983)

    CAS  Google Scholar 

  32. Grunwald, E.: Anal. Chem.26, 1696 (1954)

    Article  CAS  Google Scholar 

  33. Kondo, M., Watanabe, S., Ando, L.: Mol. Phys.37, 1521 (1979)

    CAS  Google Scholar 

  34. Ando, I., Asakura, T., Watanabe, S.: J. Mol. Struc. (Theochem)76, 93 (1981)

    Article  Google Scholar 

  35. Watanabe, S., Ando, I.: J. Mol. Struc.84, 77 (1982)

    Article  CAS  Google Scholar 

  36. Rauscher, H. J., Heidrich, D., Köhler, H. J., Michel, D.: Theoret. Chim. Acta (Berl.)57 255 (1980)

    Article  CAS  Google Scholar 

  37. Duben, A. J., and Miertus, S.: Theoret. Chim. Acta (Berl.)60, 327 (1981)

    Article  CAS  Google Scholar 

  38. Miertus, S., Kysel, O.: Chem. Phys. Lett.65, 395 (1979)

    Article  CAS  Google Scholar 

  39. Yomosa, S.: J. Phys. Soc. (Japan)44, 602 (1978)

    Article  CAS  Google Scholar 

  40. Yomosa, S.: J. Phys. Soc. (Japan)35, 1738 (1973)

    Article  CAS  Google Scholar 

  41. Sanhueza, J. E., Tapia, O., Laidlaw, W. G., Trsic, M.: J. Chem. Phys.70, 3096 (1979)

    Article  CAS  Google Scholar 

  42. Bertran, J., Oliva, A., Rinaldi, D., Rivail, J. L.: Nouv. J. Chim.4, 209 (1980)

    CAS  Google Scholar 

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Author notes

  1. Renato Contreras

    Present address: Department of Chemistry, Faculty of Basic and Pharmaceutical Sciences, University of Chile, 653, Casilla, Santiago, Chile

Authors and Affiliations

  1. Centre de Mécanique Ondulatoire Appliquée du C.N.R.S., 23 rue du Maroc, F-75019, Paris, France

    Raymond Constanciel & Renato Contreras

Authors
  1. Raymond Constanciel
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  2. Renato Contreras
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Additional information

This work has been presented by one of us (R. Contreras) for partial fulfilment of a 3e Cycle Doctoral Thesis at the University P. and M. Curie (Paris VI)

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Constanciel, R., Contreras, R. Self consistent field theory of solvent effects representation by continuum models: Introduction of desolvation contribution. Theoret. Chim. Acta 65, 1–11 (1984). https://doi.org/10.1007/BF02427575

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  • DOI: https://doi.org/10.1007/BF02427575

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