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The crystallographic data of compound 13b have been deposited at the Cambridge Crystallographic Data Centre: CCDC-710963 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/datarequest/cif. B. Tinant, A. Urbach, J. Marchand-Brynaert, Z. Kristallogr. NCS 2009. submitted.
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The reactive species were calculated at the Hartree-Fock level as the sum of the energies of the isolated partners and not as a pre-complex moving towards the transition state.
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