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Computational studies on pseudorotaxanes by molecular dynamics and free energy perturbation simulations

Xavi Grabuleda1, Petko Ivanov, Carlos Jaime

  • 1Department of Chemistry, Faculty of Sciences, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain.

The Journal of Organic Chemistry
|February 15, 2003
PubMed

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Stability of Substituted Cyclohexanes02:30

Stability of Substituted Cyclohexanes

This lesson discusses the stability of substituted cyclohexanes with a focus on energies of various conformers and the effect of 1,3-diaxial interactions.
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...