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We reveal the surprising geometric flexibility of oxonium/borohydride ion pairs. A novel configuration shows a proton-hydride distance of approximately 6 Å, challenging previous assumptions.

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Area of Science:

  • Computational Chemistry
  • Molecular Dynamics
  • Quantum Chemistry

Background:

  • Oxonium/borohydride ion pairs involve complex interactions between Lewis acids and ethers.
  • Understanding the spatial arrangement of these ions is crucial for predicting their reactivity.

Purpose of the Study:

  • To investigate the geometric flexibility of oxonium/borohydride ion pairs.
  • To explore the possible locations of the disolvated proton relative to the borohydride anion.
  • To identify novel configurations and understand hydrogen bonding in these systems.

Main Methods:

  • Born-Oppenheimer molecular dynamics simulations.
  • Potential and free energy calculations for optimized configurations.
  • Vibrational spectra analysis for hydrogen bonding characterization.

Main Results:

  • Ion pairs exhibit greater geometric flexibility than previously assumed.
  • A flat energy landscape governs different cation-anion configurations.
  • A novel configuration was identified with a proton-hydride distance of ~6 Å.
  • Vibrational spectra indicate the presence of short, strong, low-barrier (SSLB) hydrogen bonding in the oxonium cation.

Conclusions:

  • The geometry of oxonium/borohydride ion pairs is highly adaptable.
  • The identified novel configuration and SSLB hydrogen bonding provide new insights into ion pair interactions.
  • These findings necessitate a re-evaluation of the structural assumptions for similar chemical systems.