Computational studies calix arenes

Rather little attention has been given to the measurement and calculation of dipole moments of calixarenes. The most comprehensive experimental study includes data on nine calix[4]arenes with examples of each of the four up-down conformations, as shown in Table 3.2. As anticipated from simple inspection of molecular models, the sequence of decreasing dipole moment is cone > partial cone > 1,2-alternate > 1,3-alternate. A computational study affirms the sequence of decreasing dipole moment as cone > partial cone > 1,2-alternate > 1,3-alternate but yields a value of only 0.46 D for 4 and values of 1.46,... 

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