Abstract

Ferrocenoyl azide 4 underwent Curtius rearrangement in the presence of benzyl alcohol to form a urethane derivative, benzyl N-ferrocenylcarbamate 5. The structure of 5 has been determined by X-ray diffraction studies: space group, P21/c; monoclinic; a = 13.400(3), b = 9.811(3), c = 11.436(3) A, β= 94.79(2); Z = 4. The exocyclic nitrogen is bent away from the iron atom with an angle θ of -2.37°. The chemical shifts of C(2,5) and C(3,4) on the Cp ring were assigned using two-dimensional HetCOR NMR spectroscopy. The electron density distribution in the cyclopentadienyl ring of the Cp(Fe) was discussed on the basis of 13C NMR data and compared with calculations using the density functional B3LYP exchange-correlation method.

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