Computational Studies of Calixarene Conformations

One of the most significant changes in calixarene chemistry since the appearance of the previous volume in 1989 is the degree to which computational studies have been used to interpret and predict experimental results. One group of papers features molecular mechanics and dynamics calculations as their central fo-while another group employs these techniques as an adjunct to 

For a review, see Ungaro, R. et al. in Computational Approaches in Supramolecular Chemistry Wipff, G., Ed. Nato ASI Series, Series C Kluwer Dordrecht 1994, Vol. 371, p. 277. 

3-alternate rather than the partial cone conformation. Problems of this sort plagued computational results for several years and inspired studies in which various computational methods were compared, leading one group to declare these methods (i.e. MM2, AMBER, OPLSA, CHARMm, 

Thondorf, I. Brenn, J. Brandt, W. Bohmer, V. Tetrahedron Lett. 1995, 36, 6665. 

Cunsolo, F. Piattelli, M. Neri, P. J. Chem. Soc., Chem. Commun. 1994, 1917. 

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