Abstract
The co-encapsulation of two different medium guests inside the cavity of the cylindrical capsular host molecule was investigated with DFT calculations in detail. This study addresses the question how the host and two medium co-guest molecules match each other to form the stable weak interaction systems. Computational analyses revealed that the co-encapsulation of two medium guests is more favorable for the formation and stability of the host-guest complex than encapsulating the single guest inside the cavity of the capsular host molecule. The proper filling of the guest molecules accommodated inside the cavity of the capsular host does not only depend on the polarity of the different parts of the capsule, but also depends on the guest’s polarity, congesting degree inside the capsule, and whether there are hydrogen bonds between the host and guest molecules.
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