期刊
RSC ADVANCES
卷 7, 期 31, 页码 18993-19001出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7ra00220c
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资金
- IDEX (Initiative d'Excellence) program of the University of Bordeaux
- University of LIEGE through international doctoral school program IDS-FunMat - European Community (ERASMUS MUNDUS Doctoral program)
- Conseil Regional d'Aquitaine
- French Ministry of Research and Technology
- Region Wallonne in the frame of the CO2 Green and Flycoat projects
- Belgian Science Policy in the frame of the Interuniversity Attraction Poles Programme - Functional Supramolecular Systems [IAP VII/5]
- Fonds National pour la Recherche Scientifique (F.R.S.-FNRS)
The guanidine catalysed aminolysis of propylene carbonate has been investigated using density functional theory (DFT) and highlights that different reaction pathways are involved, depending on the aromatic or aliphatic nature of the amine. The structural ability of 1,5,7-triazabicyclo[4.4.0] dec-5-ene (TBD) to simultaneously give and receive protons was demonstrated by a detailed mechanistic investigation. The bifunctional activity (base/H-bond donor) of TBD significantly reduces the Gibbs energy of the reaction and allows understanding of its higher efficiency compared to its methyl counterpart (MTBD).
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