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Quantum-chemical description of the active sites for the selective oxidation of hydrocarbons

✍ Scribed by Małgorzata Witko

Book ID
108463837
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
715 KB
Volume
32
Category
Article
ISSN
0920-5861

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## Abstract The catalytic mechanism of molybdenum containing CO dehydrogenase has been studied using hybrid DFT methods with quite large chemical models. The recent high‐resolution X‐ray structure, showing the surprising presence of copper linked to molybdenum, was used as a starting point. A pathw