Journal
RSC ADVANCES
Volume 6, Issue 43, Pages 36327-36335Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6ra03427f
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Funding
- IDEX (Initiative d'Excellence) program of the University of Bordeaux
- University of LIEGE through the international doctoral school program IDS-FunMat - European Community (ERASMUS MUNDUS Doctoral program)
- Conseil Regional d'Aquitaine
- French Ministry of Research and Technology
- Region Wallonne
- Belgian Science Policy in the frame of the Interuniversity Attraction Poles Programme [IAP VII/5]
- Fonds National pour la Recherche Scientifique (F.R.S.-FNRS)
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The activation mechanism of the CO2/propylene oxide coupling catalysed by a bicomponent organocatalyst combining the use of TBABr with (multi) phenolic or fluorinated hydrogen bond donors (HBDs) was investigated using Density Functional Theory (DFT). Thus, it was shown that increasing the number of electron withdrawing trifluoromethyl substituents in HBDs strengthens their proton donor capability and allows a better stabilization by hydrogen bonding of the intermediates and transition states. In addition, the high efficiency of fluorinated monoalcohol activators is related to a dual hydrogen bonding mechanism by two fluorinated molecules that cooperatively contribute to the CO2/propylene oxide coupling.
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