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Efficient hydrogen-bond donor activators for the synthesis of bio-based cyclic carbonates from CO2 and vegetable oils: a combined in-situ FT-IR and DFT study
Alves, Margot; Méreau, Raphaël; Grignard, Bruno et al.
2015International Conference on Carbon Dioxide Utilization (ICCDU)
 

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Keywords :
supercritical carbon dioxide; cyclic carbonate
Abstract :
[en] The present research aims at developing new very efficient organocatalysts for the chemical fixation of carbon dioxide onto epoxides that are precursors of non-isocyanate polyurethanes (NIPUs). Although this area of research is the subject of many works, the catalytic performance must be further enhanced in particular for the carbonatation of vegetable-based precursors while respecting environmental standards. In this context, we developed a new organocatalytic platform based on the combination of ammonium salts with single or double hydrogen bond donor activators that showed unexpected catalytic activity for the fast addition of CO2 onto epoxidized oils under mild conditions. First of all, in situ kinetic studies of the cycloaddition of CO2 onto model epoxidized oils were monitored by FT-IR spectroscopy in order to evaluate the influence of the hydrogen bond structure and various parameters such as the pressure, the temperature, the catalyst loading, and the nature of the epoxide on the reaction kinetics. Thanks to this catalyst screening, we found that ammonium salt/fluorinated hydrogen bond donors bicomponent organocatalysts were by far more efficient than that proposed in the literature under mild conditions (60°C, 2MPa). Then, the reaction mechanism of the organocatalyzed cycloaddition of propylene oxide onto CO2 was elucidated by performing Density Functional Theory (DFT). Our theoretical results highlighted the key role of the hydrogen bond interaction between the epoxide and the activators for the enhancement of the catalytic platform’s efficiency.
Research center :
Center for Education and Research on Macromolecules (CERM)
Disciplines :
Materials science & engineering
Chemistry
Author, co-author :
Alves, Margot ;  University of Liège - ULiège > Department of Chemistry > Center for Education and Research on Macromolecules (CERM)
Méreau, Raphaël;  University of Bordeaux, Institute of Molecular Sciences, France
Grignard, Bruno ;  University of Liège - ULiège > Department of Chemistry > Center for Education and Research on Macromolecules (CERM)
Gennen, Sandro ;  University of Liège - ULiège > Department of Chemistry > Center for Education and Research on Macromolecules (CERM)
Detrembleur, Christophe ;  University of Liège - ULiège > Department of Chemistry > Center for Education and Research on Macromolecules (CERM)
Jérôme, Christine  ;  University of Liège - ULiège > Department of Chemistry > Center for Education and Research on Macromolecules (CERM)
Tassaing, Thierry;  University of Bordeaux, Institute of Molecular Sciences, France
Language :
English
Title :
Efficient hydrogen-bond donor activators for the synthesis of bio-based cyclic carbonates from CO2 and vegetable oils: a combined in-situ FT-IR and DFT study
Publication date :
06 July 2015
Event name :
International Conference on Carbon Dioxide Utilization (ICCDU)
Event place :
Singapore, Singapore
Event date :
5/07/2015 - 9/07/2015
Audience :
International
Funders :
The International Doctoral School IDS-Funmat
Commentary :
This oral communication was presented by Margot Alves
Available on ORBi :
since 18 August 2015

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