Semi-empirical (AM1) electronic structure calculations are reported on a pH-switchable [2] rotaxane whose synthesis was reported in [Angew.Chem.Int.Ed.,36 (1997) 1904].The [2] rotaxane possesses two cationic binding sites,with different affinities toward dibenzo [24] crown-8 (the ring component of the [2] rotaxane) depending upon the pH of the system.The computational results capture this pH sensitive bistability,the key device-like characteristics of the rotaxane.
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