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Dimers of formic acid: Structures, stability, and double proton transfer
Paola Farfán1, Andrea Echeverri1, Estefanía Diaz1
1Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia.
The Journal of Chemical Physics
|August 3, 2017
Summary
Researchers identified 21 stable structures for formic acid dimers, revealing four hydrogen bond types and a new stabilizing interaction. Double proton transfer occurs efficiently, with a low energy barrier, impacting dimer stability.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Molecular Dynamics
Background:
- Formic acid dimers are fundamental systems for studying hydrogen bonding.
- Understanding their structural dynamics is crucial for chemical reaction mechanisms.
Purpose of the Study:
- To explore the potential energy surface of formic acid dimers.
- To identify and characterize various hydrogen bonding interactions and stable configurations.
- To investigate the mechanism and energetics of double proton transfer.
Main Methods:
- Stochastic search of the potential energy surface.
- Computational prediction of stable minima.
- Analysis of hydrogen bond types and bonding paths.
Main Results:
- 21 well-defined minima (stable structures) were identified for formic acid dimers.
- Four distinct hydrogen bond types (C=O⋯H-O, H-O⋯H-O, C=O⋯H-C, H-O⋯H-C) were characterized.
- A novel C=O⋯C stabilizing interaction was discovered.
- Double proton transfer was found to be synchronous with a low energy barrier.
Conclusions:
- The study provides a comprehensive map of formic acid dimer structures and interactions.
- The low energy barrier for double proton transfer suggests facile reaction dynamics.
- These findings enhance the understanding of molecular interactions and reaction pathways in small molecular clusters.
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