The optimization of the host/guest interaction between two nanohoops was studied, comparing these interactions to Saturn Systems where the host is a nanohoop and guest is a fullerene, but using a smaller nanohoop as the guest instead. Different conformations of the host/guest interactions were optimized using density functional theory to determine the lowest energy and highest binding energy confirmation, with one confirmation depicted in Figure 1.

1. Concentric Saturn-like Systems from
Cycloparaphenylenes
Zeina Zayat* and Dr. Bachrach
The optimization of the host/guest interaction between two nanohoops was studied. These
specific host/guest interactions have been compared to Saturn Systems, which is when
the host is a nanohoop and the gust is a fullerenes, but in this host/guest interaction the
guest is smaller nanohoop instead of the fullerenes. Different conformations of these
interactions were optimized to see which conformation would have the lowest energy and
the highest binding energy. Figure 1 is an image of one of the host/guest confirmations
optimized. All nanohoops and host-guest interactions were optimized using density
functional theory (ωB97XD/6-31G(d)) in the gas phase. The research focused on
different conformations of the host/guest and how changing the host could alter how the
guest lies in the host.
Funding Source: Welch Foundation and Trinity University