Free-energy correction is indicated in brackets, first in vacuo, second “in THF” (mimicked by IEFPCM)

July 26, 2024

• Title:       

  Free-energy correction is indicated in brackets, first in vacuo, second “in THF” (mimicked by  IEFPCM)

• Image Source:

  Chiral monofluorobenzyl carbanions: Synthesis of enantiopure β-fluorinated β-phenylethylamines

• Mark:

  Scheme 2

• Associated context:

  Before initiating the synthetic study, we performed a theoretical calculation at the DFT (B3LYP)[18] level of theory for establishing the relative stability of the possible species resulting in the deprotonation of (S)-1 (Scheme 2).