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Title: Theoretical Study on the Mechanism of N-heterocyclic Carbene Catalyzed Transesterification Reactions
Authors: Lai, C. L.;Lee, H. M.;Hu, Ching-Han
Contributors: 化學系
Date: 2005-09
Issue Date: 2012-05-03T06:17:54Z
Publisher: Elsevier
Abstract: The mechanism of N-heterocyclic carbene (NHC) catalyzed transesterification reactions have been studied using density functional theory. Our study shows that the role of NHC is to assist proton transfer from alcohol to the carbonyl oxygen, forming the tetrahedral intermediate, which then decomposes to the acylated product. Our predicted activation energies are in fine agreement with the observed reaction rates. An alternative approach, which uses the tetrahedral intermediate as the transition state mimic, provides satisfactory predictions.
Relation: Tetrahedron Lett., 46(37): 6265-6270
Appears in Collections:[Department of Chemistry] Periodical Articles

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