Fe : C-60 bonds and structure analyzed by computational chemistry methods

Fullerene-based compounds containing iron were prepared by ferrocene ligand exchange method. The reactions of both components were initiated in toluen e solution and were completed in solid at elevated temperatures in a vacuum . The interplanar distances in the crystalline solids were characteristic f or the C-60-based lattice without unambiguous influence of Fe on the struct ure or any traces of clusters of if on or its oxides. Yet iron was easily d etectable by X-ray fluorescence or Fe-57 Mossbauer spectroscopy. The Mossba uer effect was measured to identify the character of Fe to C-60 bonding. The experiments at the stage of chemical reactions and Mossbauer spectrosco py were analyzed using semiempirical quantum chemistry methods ZINDO1 and P M3 to predict direction of the reactions, determine possible products, geom etry and the Fe-C bond length, charge distribution and ionization state of iron in Fe:C-60 complexes. (C) 1999 Elsevier Science S.A. All rights reserv ed.