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Theoretical study of C–X [X = Cl, Br] bond activation on aluminum nanoclusters.
- Source :
-
Theoretical Chemistry Accounts: Theory, Computation, & Modeling . Oct2016, Vol. 135 Issue 10, p1-10. 10p. - Publication Year :
- 2016
-
Abstract
- The C–X [X = Cl, Br] bond dissociation is a challenging problem due to its high activation barrier. Many transition metal-based clusters, acting as catalysts, are known to dissociate this bond. We have carried out DFT-based calculation and found that small-sized aluminum clusters can break these bonds quite effectively with a high rate constant. Our analysis gives a detailed description of thermodynamics and kinetics of the reaction. Fukui functions and NBO calculation provide an insight into the reactivity and mechanism. Hence nanoaluminum clusters can dissociate C–X bond with a lower activation barrier compared to the known gold or platinum catalysts. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 1432881X
- Volume :
- 135
- Issue :
- 10
- Database :
- Academic Search Index
- Journal :
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 149894250
- Full Text :
- https://doi.org/10.1007/s00214-016-1990-x