Year: 2025
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide Reactions between alcohols and carbon dioxide have been the subject of numerous experimental studies. While such reactions are roughly thermoneutral, a direct reaction is highly activated. It has been found that certain amines enhance the reaction to the point that it runs its course quickly at or slightly above room temperature. In this contribution, we have used quantum chemical methods to arrive at some suggestions for the mechanism(s) of such reactions. Our results indicate that the addition of either an amine or CO 2 facilitates the reaction. With CO 2, the reaction is facilitated to the extent that the calculated activation energy is in accordance with the experimentally reported kinetics. Without such facilitators, all attempts at determining a transition state for the reaction were fruitless.
Institutions: SINTEF Industry, University of South-Eastern Norway
Language: English
Subfield: Process Chemistry and Technology
Field: Chemical Engineering
Domain: Physical Sciences
SDG: Climate action
Open Access status: hybrid
Estimated APC paid: $4,500
Awards: G2230720350, G2945163951, G5088111514, G5755104672, Provision of Integrated Computational Approaches for Addressing New Markets Goals for the Introduction of Safe-and-Sustainable-by-Design Chemicals and Materials, Provision of Integrated Computational Approaches for Addressing New Markets Goals for the Introduction of Safe-and-Sustainable-by-Design Chemicals and Materials
OpenAlex ID: W4415897831