Abstract
The direct synthesis of cyclic carbonate from polyol and CO2 is very attractive from both the environmental and carbon utilization points of view. In this work, the direct carbonylation of ethylene glycol and CO2 to ethylene carbonate without catalyst was investigated theoretically by quantum mechanical calculations. Two mechanisms, hydroxyl dehydration and carbonyl substitution, were proposed. Four reaction pathways and the corresponding transition states were identified and the corresponding energy profiles were calculated. All four reaction pathways contain the intramolecular cyclic process, which is the rate-determining step, and the energy barriers of the carbonyl substitution mechanism are lower than that of the hydroxyl dehydration mechanism. Solvent effects calculation indicates that the electrophilic attack of CO2 on the 1-hydroxyl group of ethylene glycol can be promoted by a polar solvent, but for other steps solvent effects are very limited.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
