7-Azaindole breaks carboxylic acid dimers and simplifies VCD spectra analyses of natural products.

Corentin Grassin Ernesto Santoro Christian Merten

Published in: Chemical communications (Cambridge, England) (2022)

The determination of absolute configurations of carboxylic acids by vibrational circular dichroism (VCD) spectroscopy is often complicated by self-aggregation and the subsequent need to compute the spectra of the aggregates. We show that 7-azaindole effectively breaks up these aggregates by stronger complemental hydrogen bonding to the COOH moiety, enabling drastic simplification and acceleration of VCD spectra calculations.

Keyphrases

density functional theory
molecular dynamics
molecular dynamics simulations
high resolution
solid phase extraction
molecularly imprinted
solid state
raman spectroscopy
simultaneous determination