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Related Experiment Video

Updated: Feb 16, 2026

A Method for Investigating Change Blindness in Pigeons Columba Livia

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Published on: September 7, 2018

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.

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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.