Pushing the boundaries of VCD spectroscopy in natural product chemistry

Author(s)

Vermeyen, Tom ; Batista, Andrea N. L. ; Valverde, Alessandra L. ; Herrebout, Wouter ; Batista Jr, Joao M.

• Document type: Journal article
• Source: Physical Chemistry Chemical Physics; v. 25, n. 20, p. 8-pg., 2023-05-11.

Abstract

Vibrational circular dichroism (VCD) is one of the most powerful techniques to assess the stereochemistry of chiral molecules in solution state. The need for quantum chemical calculations to interpret experimental data, however, has precluded its widespread use by non-experts. Herein, we propose the search and validation of IR and VCD spectral markers to circumvent the requirement of DFT calculations allowing for absolute configuration assignments even in complex mixtures. To that end, a combination of visual inspection and machine learning based methods is used. Monoterpene mixtures are selected for this proof-of-concept study. (AU)

• FAPESP's process: 19/22319-5 - Vibrational circular dichroism spectral markers: facilitating absolute configuration assignment of natural products
• Grantee: João Marcos Batista Junior
• Support Opportunities: Regular Research Grants