Cl. Copper et al., SEPARATION BEHAVIOR OF COMMON FULLERENES IN CYCLODEXTRIN-HPLC BASED ON COMPUTATIONALLY-DERIVED INTERACTION ENERGIES, Journal of liquid chromatography, 17(20), 1994, pp. 4311-4325
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.