Toluene in calixarene

We ran a molecular dynamics run starting at structure (a) at 300 K, with a step size of 1 fs and saved 100 structures at Ips intervals. It was observed that the molecule rotated constantly in the cavity so that structures (a), (b) and (c) were all found in turn. 

A similar run was then carried out with the structure in which R =H, and found that for much of the time the toluene laid across the top of the calix[4]arene rather than entering into the cavity. 

Structure Type Frequency Energy(kcalmol ) CVFF 

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