The catalytic conversion of acetonitrile to acrylonitrile in zeolitic systems: Rationalization of experimental observations using theoretical simulations

Journal of Molecular Structure: THEOCHEM

Volumn 824, Issue 1-3, 2007, Pages 23-31

  Gleeson, Duangkamol ^a   Limtrakul, Jumras ^b  

^a KING MONGKUT'S INSTITUTE OF TECHNOLOGY LADKRABANG   (Thailand)

^b KASETSART UNIVERSITY   (Thailand)

Author keywords

Acetonitrile; Acrylonitrile; ONIOM; Propionitrile; Quantum mechanics; Zeolite catalysis

Indexed keywords

EID: 35549005446     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.08.019     Document Type: Article

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27. Experimental results were also reported for zeolite-Y (a 12T system differing from zeolite-X only by having a higher Al/Si ratio) and EMT, another further example of a 12T faujasite unit cell). We however only consider the results reported "CsNaX" and "Na-silicalite" as these zeolites, unlike the others reported, do not contain caesium clusters within the framework which are believed to complicate the catalytic process. By focusing on "CsNaX" and "Na-silicalite" the differences in yields reported depend less on extra environmental differences and more dependent on the local cluster difference between the two.
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