Molecular modeling of C-60 : cobaltocene and nickelocene complexes, comparison with IR absorption

C-60 was reacted with cobaltocene and nickelocene. The samples of the compo sition C-60(Cocp(2))(3) and C(60)Nicp(2) were obtained in the reaction. The ir thermal stability was measured by Thermogravimetry and Differential Scan ning Calorimetry and the vibrational spectrum was investigated by infrared absorption. Hydrocarbon groups may be evacuated from the reaction products by annealing, while metal atoms remain dispersed between fullerenes. The ex periments are compared with the molecular modeling results obtained by appl ying the PM3 model. (C) 2000 Elsevier Science B.V. All rights reserved.