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Global and local charge transfer in electron donor-acceptor complexes.

Ulises Orozco-Valencia1, José L Gázquez2, Alberto Vela3

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Electron donor-acceptor complex formation was studied using charge transfer models. Charge transfer measurements correlate with reactivity, providing a scale for nucleophilicity in chemical reactions.

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Area of Science:

  • Physical Chemistry
  • Organic Chemistry
  • Theoretical Chemistry

Background:

  • Electron donor-acceptor (EDA) complexes are crucial in chemical reactions.
  • Understanding charge transfer dynamics is key to predicting reactivity.

Purpose of the Study:

  • To investigate EDA complex formation using global and local charge transfer.
  • To correlate charge transfer with reactivity in specific reactions.

Main Methods:

  • Application of the 1-parabola model to alkene bromination.
  • Application of the 2-parabolas model to aromatic nitrosation.
  • Analysis of transition energies and kinetic rate constants.

Main Results:

  • Global and local charge transfer correlated with transition energy and kinetics in bromination.
  • Reaction conditions influence electron transfer direction in nitrosation.
  • Charge transfer serves as a nucleophilicity scale.

Conclusions:

  • Nucleophilic attack controls reactivity in alkene bromination EDA complex formation.
  • The 2-parabolas model requires consideration of reaction conditions for accurate electron transfer prediction.
  • Predicted charge transfer offers a quantitative measure of nucleophilicity.