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Semi-Empirical Study of a pH-Switchable [2] Rotaxane
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AbstractSemi-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 characteristic of the rotaxane.
Title: Semi-Empirical Study of a pH-Switchable [2] Rotaxane
Description:
AbstractSemi-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 characteristic of the rotaxane.
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