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Surprisingly Flexible Oxonium/Borohydride Ion Pair Configurations
Mojgan Heshmat1, Timofei Privalov1
1Department of Organic Chemistry , Stockholm University , Stockholm , 10691 , Sweden.
The Journal of Physical Chemistry. A
|March 29, 2018
Summary
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.
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.
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