Preparation and structure of ferrocene derivative C-60 adduct

Experiments on preparation of C(60)ONCFn cycloadduct (Fn = ferrocene) are r eported. The adduct was prepared in the reaction between C-60 and ferrocene oxime. The ferrocene derivative is bound to C-60 at the 6-6 bond by a hete rocyclic oxygen-nitrogen-carbon ring. The reaction may lead either to the m ono- or a diadduct. To determine structure of the molecules at various heat treatment stages, IR absorption and H-1 and C-13 NMR were measured. Therma l stability of the compound was analyzed by thermogravimetric and different ial scanning calorimetry methods. The analyses showed that thermal treatmen t may be applied to remove organic groups to obtain sample containing FeC60 with C-60 arranged in the fee lattice and iron dispersed between fullerene s. The experimental results are compared with calculations based on the sem i-empirical quantum chemistry models ZINDO1 and PM3. (C) 2000 Elsevier Scie nce S.A. All rights reserved.