Algorithm increases certainty of stereochemical assignments in flexible molecules

An image representing taming conformational heterogeneity in and with vibrational circular dichroism spectroscopy

Source: © Nuno Baptista

Computational fitting procedure set to reinvigorate vibrational circular dichroism spectroscopy

A process to improve the reliability of a technique that can determine a molecule’s chirality could see the tool applied on a bigger scale. The process accounts for uncertainties in the theoretical energies of conformers of chiral molecules, enabling a more reliable fitting of experimental vibrational circular dichroism (VCD) spectra by the calculated spectral contributions of individual conformers.