Journal
TETRAHEDRON LETTERS
Volume 52, Issue 41, Pages 5403-5406Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.tetlet.2011.08.062
Keywords
NHC catalysis; CO2 fixation; Density functional theory; Reaction mechanism; Ter molecular pathway
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Funding
- Council of Scientific and Industrial Research (CSIR), Govt. of India [NWP-53]
- UGC, Govt. of India
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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 S(N)2 anti-attack of NHC on the least substituted carbon of the epoxide-CO2 complex. (C) 2011 Elsevier Ltd. All rights reserved.
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