SEARCH FOR DIASTEREOISOMERS OF THE 3,5-BIS(TRIFLUOROMETHYL)PHENYLDINAPHTHO PROPELLER CROWNS - CRYSTAL-STRUCTURE AND MOLECULAR-DYNAMICS SIMULATIONS

The crystal structure of the propeller crown exaoxa-3(1,2),1(2,1)-dina phthenacyclononadecaphane has been shown to contain the isomer B of th e propeller. Molecular dynamics studies of a discrete molecule in vacu o, with Coulomb interactions dampened by an effective dielectric const ant (relative permittivity), of this and the alternative A isomer help to explain the behaviour of the crown in solution:the propeller secti on is preorganised while the macrocycle section is mobile on a ps-ns t imescale.