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Theoretical Study of Gas-Phase Reactions of Fe(CO) 5 with OH - and Their Relevance for the Water Gas Shift Reaction

✍ Scribed by Torrent, Maricel; Solà, Miquel; Frenking, Gernot

Book ID
126873284
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
213 KB
Volume
18
Category
Article
ISSN
0276-7333

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Transition states for the two probable pathways for the gas-phase hydrolysis of hydrogen isocyanate have been determined using the MIND013 method. Activation barriers obtained showed that the one-step mechanism is preferred to the two-step mechanism involving an intermediate. It was shown that the r