Fig. 4: Enantioselective interaction and geometric optimization.
From: Visualization of enantiorecognition by excited-state conformation modulation
a The CPL of (1S,2 R)-DPAC after being mixed with R/S-1. [(1S,2 R)-DPAC] = 1.0 × 10−4 M in cyclohexane/acetone 5:1, [(1S,2 R)-DPAC]/[enantiomers] = 1/2, λex = 350 nm. b ITC data for (1S,2 R)-DPAC with R-1 in acetone. [(1S,2 R)-DPAC] (cell)=100 uM, [R-1] (syringe) = 1 mM, 298 K. c The structures and interaction energies between (1S,2 R)-DPAC and the enantiomers of R/S-1 based on the B3LYP/6-311 g* level and M06-2X/DEF2-TZVP suite. d Schematic representation of the visualization of enantiorecognition.
