期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 76, 期 10, 页码 4178-4181出版社
AMER CHEMICAL SOC
DOI: 10.1021/jo200519r
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资金
- CNRS (Chemistry Department)
- Region Aquitaine
- Conseil Regional d'Aquitaine
- French Ministry of Research and Technology
- French Ministry of Research (ANR) [NT09-472096 GHOST]
- Swedish Infrastructure Committee [SNIC 022/09-25]
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 to 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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