An analysis of an induced-fit type inclusion phenomenon of a paracyclophane with benzene by means of van der waals potential calculations

The binding process of the paracyclophane 1 with benzene is classified into two types; namely simple fit and induced fit. In the former case, it is assumed that the geometry of the host is fixed to that in the free state during complexation. On the basis of the MMP2 calculations, the induced fit type process, allowing all motional freedoms of the host and the guest, is essential in forming the stable inclusion complex with benzene. By the use of van der Waals potential maps, it is confirmed that the force-field inside the cavity of the host is effective for the inclusion of benzene.