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The C-potential surface for predicting conformations of molecules in solution

Theoretica chimica acta volume 33, pages 279–284 (1974)Cite this article

Abstract

A new “C-potential” C(R m ) for predictions of conformations, relative stabilities of isomers, transition states, of a molecule M in solution as a function of its geometry R m is given. The potential includes all the solvent effects including the “solvophobic force” given earlier by the writer with parameters fully specified in terms of simple handbook properties of liquids. It is proved that C(R m ) can be used in statistical mechanical equations for equilibria and for activated complex rates just as though it were an ordinary potential energy surface dependent on R m only.

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References

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Authors and Affiliations

  1. Institut für Organische Chemie, Technische Universität München, W.-Germany

    Oktay Sinanoğlu

  2. Sterling Chemistry Laboratory, Yale University, New Haven, Connecticut, USA

    Oktay Sinanoğlu

  3. Boğaziçi Evrenkenti (Üniversitesi), Istanbul, Türkiye

    Oktay Sinanoğlu

Authors
  1. Oktay Sinanoğlu
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Work supported by a grant from the U.S. National Science Foundation.

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Sinanoğlu, O. The C-potential surface for predicting conformations of molecules in solution. Theoret. Chim. Acta 33, 279–284 (1974). https://doi.org/10.1007/BF00551155

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  • DOI: https://doi.org/10.1007/BF00551155

Key words

  • Conformation in solution
  • Sovent effects
  • Potential energy surface