Two Isomers of C₆₀F₄₈: Computed Inter‐isomeric Equilibrium

Abstract

C₆₀F₄₈ has been known to exist in two isomeric forms of D ₃ and S ₆ symmetries. However, the quantum‐chemical calculations have not agreed on their stability order though a near‐isoenergetic picture is otherwise always encountered. In order to clarify the situation, the entropy effects are evaluated for synthetic temperatures of about 500K. The entropy evaluations suggest that the D ₃ isomer should be more stable in the potential energy by 2.05–2.55 kcal/mol (to which term the ab initio data are closer than the semiempirical ones).

Keywords:

• Fluorofullerenes
• C₆₀F₄₈
• Enthalpy‐entropy interplay
• High‐temperature equilibria
• Computational modeling

Acknowledgments

The reported research has been supported by the Japan Society for the Promotion of Science and the National Science Council, Taiwan, R.O.C. The authors also thank the National Center for High‐Performance Computing in Hsinchu, Taiwan, R.O.C. and the High Performance Computing of the University of Arizona, Tucson.