Dimethyl sulphide in calixarenes

Charges on the atoms in dimethyl sulphide were calculated as -0.22, -0.30, 0.14 e for sulphur, carbon, hydrogen respectively using the MOPAC-ESP program[69]. We carried out calculations for dimethyl sulphide in calix[4]-, [5]- and [6]-arene. We used the DOCKER program in the manner described in Section 5.4.1 and for each calixarene we minimised 100 structures for which results are shown in Table 4. 

In all cases there was a wide range of structures found that could not be categorised 

Minimum Energy Structure Distance(A) of carbon Average Energy kcalmol atom from 0 centroid kcalmol  

I thank my collaborators in the research described in this chapter Astrid Lund and David Nicholson, University of Trondheim, Norway Amelia Santos, Instituto Superior Technico, Lisbon, Portugal Kirsty Wade, Jon Martin and Paul Beer, Universities of Birmingham and Oxford, U.K. Sherilyn Wass and Philip Mitchell, University of Reading, U.K. I also thank Clive Freeman of the Royal Institution, London for a copy of his DOCKER program and Monique Perrin for a preprint of her paper of crystal structures of calix[5]arene. 

Burkert and N.L.Allinger, Molecular Mechanics, A.C.S. Monograph No 177, American Chemical Society, Washington, DC, (1982). 

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