453374 Assembly-State Switching: Alkane Guest Length Drives Assembly Transitions Between Multimeric Deep-Cavity Cavitand Complexes
In this study we simulated a series of n-alkane guests inside of TEMOA dimers, tetramers, and hexamers. Using free energy calculations we demonstrate that the transitions between different assembly states are driven primarily by packing and not by the free energy of bringing together the hosts and guests into the assembly. Additionally we are able to accurately calculate the interior volume of each assembly state, showing that these structures are larger than systems formed by hydrogen bonding. This is significant because, unlike hydrogen-bonded structures, TEMOA multimers are biocompatible.