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Hydrogen motion in proton sponge cations: a theoretical study.

Yevhen Horbatenko1, Sergei F Vyboishchikov

  • 1Institut de Química Computacional, Campus de Montilivi, Universitat de Girona, Girona, Catalonia, Spain.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|March 25, 2011
PubMed
Summary

This study investigates proton behavior in proton sponge cations, revealing distinct patterns of proton motion and localization. Results classify these cations based on proton delocalization, aiding in understanding their chemical properties.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Proton sponges are organic compounds known for their strong basicity due to intramolecular hydrogen bonds.
  • Understanding proton motion within these cations is crucial for predicting their chemical reactivity and properties.

Purpose of the Study:

  • To investigate intramolecular NHN hydrogen bonds and proton motion in various proton sponge cations.
  • To classify proton sponge cations based on proton localization versus delocalization.
  • To evaluate the performance of different density functionals in modeling potential-energy surfaces.

Main Methods:

  • Computational study employing density functional theory (DFT) and Møller–Plesset perturbation theory (MP2).
  • Construction of three-dimensional potential-energy surfaces (PESs).
  • Solving the vibrational Schrödinger equation to analyze proton wave functions.

Main Results:

  • Identified three patterns of proton motion: single-well potential, double-well with low barrier, and double-well with high barrier.
  • The PBEPBE functional accurately reproduced MP2-level potential-energy surfaces.
  • Protons were found to be delocalized in some cations (e.g., 1, 4) and localized in others (e.g., 7), with an intermediate case (6).
  • Established a borderline for proton localization/delocalization at a proton transfer barrier (ΔEe) of approximately 1.5 kcal mol⁻¹.

Conclusions:

  • Proton sponge cations can be categorized into those exhibiting localized or delocalized proton behavior.
  • The particle-in-a-box model effectively describes excited vibrational states in low-barrier systems.
  • Computational methods provide valuable insights into the complex proton dynamics within these unique molecular systems.