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Isodesmic Reactions

Isodesmic Reactions. Isodesmic Reactions. An isodesmic reaction is one in which the number and type of bonds in the reactants and in the products is the same. It may be a hypothetical reaction; that is, one that could never occur.

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Isodesmic Reactions

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  1. Isodesmic Reactions

  2. Isodesmic Reactions • An isodesmic reaction is one in which the number and type of bonds in the reactants and in the products is the same. • It may be a hypothetical reaction; that is, one that could never occur. • It is the best way to cancel out errors in computations, and get at the effect of a particular structural feature.

  3. Isodesmic Reactions Isodesmic reaction scheme to test the possibility of intramolecular stabilization of a carbocation by fluorine: Calculate the energy of each geometry optimized structure, then compute the DH of the isodesmic reaction above using Hess’ Law. If there is stabilization due to the F-C+ interaction, the DH of the isodesmic reaction should be negative

  4. Isodesmic Reactions DHisodesmic rxn = -2.7 kcal/mol

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