AI Article Synopsis
- Research indicates that propylene oxide (PrO) binds selectively within a specific water-soluble cryptophane molecule in the presence of NaOH, favoring the (R)-PrO version over the (S)-PrO.
- The stability of the (R)-PrO@PP-1 complex is confirmed to be greater than the (S)-PrO@PP-1 by a free energy difference of 1.7 kJ/mol, supported by various computational methods.
- This selective complexation remains consistent in solutions of LiOH and KOH, although the strength of binding diminishes, while no complexation occurs in a CsOH solution.
Article Abstract
ECD and NMR experiments show that the complexation of propylene oxide (PrO) within the cavity of an enantiopure water-soluble cryptophane 1 in NaOH solution is enantioselective and that the (R)-PrO@PP-1 diastereomer is more stable than the (S)-PrO@PP-1 diastereomer with a free energy difference of 1.7 kJ/mol. This result has been confirmed by molecular dynamics (MD) and ab initio calculations. The enantioselectivity is preserved in LiOH and KOH solutions even though the binding constants decrease, whereas PrO is not complexed in CsOH solution.
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| http://dx.doi.org/10.1021/jo200519r | DOI Listing |
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