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Solvent effects on isomerization equilibria: An energetic analysis in the framework of density functional theory

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Summary

We have analyzed equilibrium solvent effects on some isomerization reactions, chosen as the most representative of this wide class of reaction in organic and inorganic chemistry. Solvent effects were modeled by the self-consistent reaction field approach, in the framework of the density functional computational scheme, as implemented in the ADF package. We have investigated as “organic reactions” the formamide/formamidic acid and 2-pyridone/2-hydroxypyridine tautomerization reactions, whereas the linkage isomerization of pentaamminenitro cobalt(II) to pentaamminenitrito cobalt(II) was chosen as representative of inorganic isomeric equilibria.

The three examples point out three different limiting behaviors deriving from the interplay of electrostatic and polarization contributions to the total energy.

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  1. Dipartimento di Chimica, Università della Basilicata, via N. Sauro 85, I-85100, Potenza, Italy

    Francesco Lelj & Carlo Adamo

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  1. Francesco Lelj
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  2. Carlo Adamo
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Lelj, F., Adamo, C. Solvent effects on isomerization equilibria: An energetic analysis in the framework of density functional theory. Theoret. Chim. Acta 91, 199–214 (1995). https://doi.org/10.1007/BF01114987

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  • DOI: https://doi.org/10.1007/BF01114987

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