Metathesis activity and properties of Mo-alkylidene sites differently located on silica. A density functional theory study.

Abstract

Ethene metathesis proceeding on Mo-methylidene centers on silica is investigated with density functional theory, applying the cluster approach. Three different locations of the active sites are considered, in which the Mo center replaces a pair of geminal silanols, two silanols from adjacent geminal pairs and two single silanols, respectively. It is shown… (More)

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Cite this paper

@article{Handzlik2005MetathesisAA, title={Metathesis activity and properties of Mo-alkylidene sites differently located on silica. A density functional theory study.}, author={Jarosław Handzlik}, journal={The journal of physical chemistry. B}, year={2005}, volume={109 44}, pages={20794-804} }