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Comment on “Mechanism and Kinetics of the Wacker Process: A Quantum Mechanical Approach”

✍ Scribed by Keith, John A.; Nielsen, Robert J.; Oxgaard, Jonas; Goddard, William A.; Henry, Patrick M.


Book ID
125899931
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
44 KB
Volume
28
Category
Article
ISSN
0276-7333

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## Abstract Unrestricted density functional theory (BHandHLYP) calculations have been performed, using the 6‐311G(d,p) basis sets, to study the gas‐phase OH hydrogen abstraction reaction from methionine. The structures of the different stationary points are discussed. Ring‐like structures are found