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Updated: Jan 10, 2026
07:36
Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy
Published on: November 9, 2019
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CO2 Utilization through Reaction with Alcohols: A Quantum Chemical Study.
Francesca L Bleken1, Klaus J Jens2, Kjell-Arne Solli2
1Dept. of Process Technology, SINTEF Industry, P. O. Box 124, Blindern, Oslo 0314, Norway.
Industrial & Engineering Chemistry Research
|November 24, 2025
Summary
Amines and carbon dioxide (CO2) can significantly speed up reactions with alcohols. Quantum chemical methods suggest these facilitators lower the activation energy, making reactions occur rapidly near room temperature.
Area of Science:
- Chemical kinetics
- Computational chemistry
Background:
- Reactions between alcohols and carbon dioxide are experimentally studied but highly activated.
- Amines are known to enhance these reactions at ambient temperatures.
Purpose of the Study:
- To investigate the mechanisms of amine- and CO2-facilitated alcohol-CO2 reactions.
- To elucidate the role of facilitators in lowering activation energy.
Main Methods:
- Quantum chemical calculations were employed.
- Transition state searches were performed for the reaction.
Main Results:
- Both amine and CO2 addition were found to facilitate the reaction.
- Calculated activation energy with CO2 aligns with experimental kinetics.
- No transition state was found for the uncatalyzed reaction.
Conclusions:
- Facilitators like amines or excess CO2 are crucial for the rapid reaction of alcohols and CO2.
- Computational results support experimental observations of enhanced reaction rates.
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