Anisotropic Contributions in the Chromatographic Elution Behavior of Fullerenes and Fullertubes

The retention behavior of fullerenes and fullertubes
on a PYE column
in reversed-phase chromatography was investigated to clarify the influence
of their shapes on the separation process. The impact of anisotropy
was further elucidated using a pair potential interaction model, together
with experimental data and ab initio calculations, to evaluate its
contribution to various parameters characterizing the interaction
models. The findings indicate that the shape of fullerenes plays a
more significant role than anticipated in the retention mechanisms,
highlighting the necessity of considering the shape of fullerenes
and fullertubes to accurately predict their retention times. Furthermore,
a phenomenological pair potential was devised to demonstrate the feasibility
of precisely predicting the retention times of fullerenes and fullertubes
through first-principles calculations, regardless of their shape.
The existence of such a model paves the way for the development of
a method to identify isomers of fullerenes from minute amounts of
sample.