NHC catalyzed CO2 fixation with epoxides: Probable mechanisms reveal ter molecular pathway |
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| Authors: | Manjaly J AjithaCherumuttathu H Suresh |
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| Institution: | Computational Modeling and Simulation Section, National Institute for Interdisciplinary Science and Technology (CSIR), Trivandrum, India |
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| Abstract: | Six different pathways for the NHC-mediated CO2 transformation reaction of epoxide to cyclic carbonate are investigated with DFT method at MPWB1K/6-311++G(3df,2p) level which confirms that the most favorable pathway is ter molecular in nature and passes through a regioselective SN2 anti-attack of NHC on the least substituted carbon of the epoxide-CO2 complex. |
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| Keywords: | NHC catalysis CO2 fixation Density functional theory Reaction mechanism Ter molecular pathway |
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