Acetylmelodorinol

Experimental Spectra Experimental vs. Calculated Spectra GA-Analysis HC-Analysis Back
Acetylmelodorinol GA analysis

Details:

Comparison between experimental (black) and simulated VCD spectra (red) obtained using:
1) the DFT Boltzmann factors (DFT BWs, upper spectrum)
2) optimised Boltzmann factors obtained using the GA_VCD protocol (GA-BWs, middle spectrum)
3) optimised Boltzmann factors obtained by applying the GA-VCD protocol for the opposite enantiomer (opposite enantiomer GA-BWs, lower spectrum). The GA-VCD protocol employs a genetic algorithm (GA), the procedure is described in the following article: DOI: 10.1039/c9sc02866h.

Acetylmelodorinol