Theoretical Studies Of Fullerenes And Fullerene Derivatives

Abstract

The detection of Ceo and Cro in 1985 and the subsequent development of a preparative procedure have opened up a new area of research in carbon chemistry. The study of physico-chemical properties of these molecules is currently being pursued with great interest. The goal of the present thesis is to provide simple generalization concerning the structure and bonding which would be of useful interpretive value in understanding the reactivity patterns. The stability of a large number of derivatives have been examined at uniform levels of semiempirical MO theories. The results are shown to be consistent with simple localized bonding model of molecular and electronic structure of Ceo and Cro. Additional factors influencing the relative stabilities of fullerene derivatives are also analysed.