Reaction mechanisms of carbon dioxide, ethylene oxide and amines catalyzed by ionic liquids BmimBr and BmimOAc: a DFT study
文献信息
Zhoujie Luo, Binsen Wang, Yuan Liu, Guohua Gao
The mechanisms of the one-pot conversion of carbon dioxide, ethylene oxide, and aniline to 3-phenyl-2-oxazolidionone catalyzed by the binary ionic liquids of BmimBr and BmimOAc were explored using the DFT methods. The complex reaction above comprises of two parallel reactions and a subsequent cascade reaction. DFT calculations on reaction pathways and energy profiles reveal that the electrostatic and hydrogen-bond effects of BmimBr play a crucial role in the parallel reactions for the generation of ethylene carbonate and 2-phenylamino-ethanol. Further, the subsequent cascade reaction to generate 3-phenyl-2-oxazolidinone catalyzed by BmimOAc follows a stepwise mechanism, which is more favorable than the concerted mechanism governed by BmimBr. In addition, BmimBr can accelerate the side reaction of aniline and ethylene oxide to yield a mixture of oligomers, which accords with the experimental observation. This theoretical work provides a deep insight into the catalytic roles of binary ionic liquids and also inspires us to design high efficient catalysts for the conversion of carbon dioxide further.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













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