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Relationship between rate and distance.

Fredric M Menger1, Ashley L Galloway, Djamaladdin G Musaev

  • 1Department of Chemistry, Emory University, Atlanta, GA, USA. menger@emory.edu

Chemical Communications (Cambridge, England)
|October 2, 2003
PubMed
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Activation energies in Smiles reactions correlate with the squared distance between reacting atoms. This finding is relevant for understanding organic and enzymatic catalysis mechanisms.

Area of Science:

  • Chemical Kinetics
  • Organic Chemistry
  • Biochemistry

Background:

  • Smiles reactions are a type of molecular rearrangement.
  • Understanding reaction mechanisms is crucial in chemistry and biology.
  • Activation energy is a key parameter in chemical kinetics.

Purpose of the Study:

  • To investigate the relationship between activation energy and atomic distance in Smiles reactions.
  • To provide insights into factors governing organic and enzymatic catalysis.

Main Methods:

  • Computational analysis of four specific Smiles reactions.
  • Correlation of activation energies with the squared distance between nucleophilic and electrophilic centers.

Main Results:

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  • A clear correlation was observed between activation energies and the squared distance between the nucleophilic and electrophilic atoms.
  • The observed trend aligns with established theoretical chemical principles.

    • Conclusions:

    • The distance between reacting atoms is a significant factor influencing activation energy in Smiles reactions.
    • These findings have implications for the design and understanding of catalytic processes in both synthetic organic chemistry and biological systems.