The Houk-List Model: 2003

• Estimated error in the calculations: ± 0.4 kcal/mol!
• "The proton transfer ... is key, with a smaller important stabilising contribution from NCHᵟ+∙∙∙Oᵟ- interactions"
• A clear cut prediction was subsequently tested by experiment!
  • Afterthoughts are less clear cut.

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  Such computationally directed synthesis proved hugely influential!
• Does this mean that this is now a solved problem/a challenge surmounted?
• Is ± 0.4 kcal/mol realistic?
  • K = 1.7 (@398K)
  • K = 2 (@298K)
  • K = 3 (@198K)

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