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


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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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).

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Key words

  • Conformation in solution
  • Sovent effects
  • Potential energy surface