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Theoretical Study on the Reaction Mechanism of VO 2+ with Propyne in Gas Phase

✍ Scribed by Gracia, Lourdes; Polo, Victor; Sambrano, Julio R.; Andrés, Juan

Book ID
125930615
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
581 KB
Volume
112
Category
Article
ISSN
1089-5639

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The gas-phase reaction mechanism between palladium monoxide and methane has been theoretically investigated on the singlet and triplet state potential energy surfaces (PESs) at the CCSD(T)/AVTZ//B3LYP/6-311þG(2d, 2p), SDD level. The major reaction channel leads to the products PdCH 2 þ H 2 O, wherea