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Water Catalysis in the Morita–Baylis–Hillman Reaction: A Mechanistic Perspective
Author(s) -
Roy Dipankar,
Sunoj Raghavan B
Publication year - 2008
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200801822
Subject(s) - morita therapy , perspective (graphical) , catalysis , inclusion (mineral) , ab initio , solvent , chemistry , computational chemistry , liquid water , computer science , biochemical engineering , combinatorial chemistry , organic chemistry , mathematics , physics , thermodynamics , engineering , pure mathematics , mineralogy , artificial intelligence
The role of water as the co‐solvent in the Morita–Baylis–Hillman reaction was studied by using ab initio and DFT methods. The activation energy for the rate‐determining step was predicted to decrease significantly upon the inclusion of explicit water molecules, which suggests the involvement of water catalysis (see figure).