Stable and Unstable 6,6‐ and 5,6‐ Closed and Open Adducts of Fullerene C60

Abstract

DFT/PBE/TZ2P research of total energy of various adducts at variation of 5,6‐ and 6,6‐ bond was carried out. On the basis of the analysis of local minima, the conclusion on structures stability and instability was drawn. Acyclic and cyclic derivatives containing 4‐6‐membered rings are established to form the closed adducts only. Thus the [6,6]‐closed structures are 15–18 kcal/mole more stable than [5,6]‐closed. The [6,6]‐closed adducts with strained 3‐membered cycles and their [5,6]‐open isomers are found to be stable. The analysis of strain energy is accomplished.