SEPARATION BEHAVIOR OF COMMON FULLERENES IN CYCLODEXTRIN-HPLC BASED ON COMPUTATIONALLY-DERIVED INTERACTION ENERGIES

Molecular modeling and basic thermodynamic considerations are used to explain previously reported HPLC retention behavior of C-60 and C-70 u sing a gamma-cyclodextrin stationary phase. Evidence that inclusion co mplex formation between the fullerene and gamma-cyclodextrin is not es sential to resolve C-60 and C-70 is presented. Computationally-derived interaction energies alone do not correlate with the observed HPLC re tention behavior. However, interaction energy values combined with mob ile phase solubility data, non-inclusion interactions, and a discussio n of entropy changes due to phase transfer provide a more thorough exp lanation of retention in this separation system.