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Issue 33, 2009
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Labile ligands on some Lewis super acids: a computational study

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Abstract

Lewis super-acids, like Sn(OTf)4 or In(OTf)3, OTf = CF3SO3, are efficient catalysts for cycloisomerization reactions. We report here a study on the coordination of ligands (or of solvent molecules) around such catalysts at density functional theory level. Using the Sn-based compound as an example, we consider the interaction with several molecules, usually nearby in reaction conditions. These include nitromethane, esters and diesters, dimethylsulfoxide, and so on. We establish a ladder of interaction strengths and show that dimethylsulfoxyde molecules can displace triflate ligands from the metallic center. This leads to the main conclusions that solvent molecules directly coordinate Sn centers and that non-coordinating triflates are potentially free in solution despite their anionic characteristic.

Graphical abstract: Labile ligands on some Lewis super acids: a computational study

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Publication details

The article was received on 08 Apr 2009, accepted on 27 May 2009 and first published on 19 Jun 2009


Article type: Paper
DOI: 10.1039/B907229B
Citation: Phys. Chem. Chem. Phys., 2009,11, 7130-7136

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    Labile ligands on some Lewis super acids: a computational study

    P. Nava, Y. Carissan and S. Humbel, Phys. Chem. Chem. Phys., 2009, 11, 7130
    DOI: 10.1039/B907229B

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