Abstract
A statistical analysis of cone-shaped calix[4]arene structural features derived from the Cambridge Structural Database is presented. The mean, standard deviation and range of values for lengths, angles, and dihedrals for the monomers and for the macrocyclic assembly as a whole are provided. A comparison of native, near-native, and derivatized calix[4]arenes is made. Semiempirical molecular orbital theories and empirical force field calculations, both in gas and solution phase, are inconsistent with experimentally known conformer populations of a tetramethyl ether derivative of p-tert-butylcalix[4]arene. A reason for the inability of these computational methods to give correct answers is given, and extreme caution is urged when using these tools to predict calixarene structure and energy
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