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The furan microsolvation blind challenge for quantum chemical methods: First steps
Hannes C Gottschalk1, Anja Poblotzki1, Martin A Suhm1
1Institut für Physikalische Chemie, University of Göttingen, Tammannstrasse 6, D-37077 Göttingen, Germany.
The Journal of Chemical Physics
|January 8, 2018
Summary
Quantum chemical methods accurately predict dimerization preferences for furan derivatives with methanol. Experimental data confirms the small energy difference between hydrogen-bonded and pi-interacting dimers.
Area of Science:
- Physical chemistry
- Computational chemistry
- Spectroscopy
Background:
- Understanding molecular interactions is crucial for chemical processes.
- The microsolvation of furan derivatives by methanol involves complex dimerization.
- Quantum chemical methods are increasingly used to predict molecular behavior.
Purpose of the Study:
- To evaluate the accuracy of quantum chemical methods in predicting dimerization preferences.
- To investigate the low-temperature gas-phase dimerization of furan, 2-methylfuran, and 2,5-dimethylfuran with methanol.
- To compare theoretical predictions with experimental infrared (IR) spectroscopy data.
Main Methods:
- Infrared (IR) spectroscopy of a supersonic jet expansion.
- Quantum chemical calculations.
- Double-blind challenge format comparing theoretical and experimental results.
Main Results:
- Identification of a dominant hydrogen bonding (OH-O) motif in the dimers.
- Observation of an OH-π interaction, indicating a small energy gap (< 1 kJ/mol) between dimer types.
- Evaluation of 12 quantum chemical methods against experimental data.
Conclusions:
- Quantum chemical methods show promise in predicting dimerization preferences.
- The energy difference between OH-O and OH-π dimers is minimal for these systems.
- Combined theoretical and experimental analysis refines the evaluation of computational methods.
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