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Updated: Sep 27, 2025

CD Spectroscopy to Study DNA-Protein Interactions
Published on: February 10, 2022
Chiroptical characterization tools for asymmetric small molecules - experimental and computational approaches for
Amanda C Evans1, Andrew S Petit2, Steven G Guillen2
1Biosciences/Theoretical Divisions, Los Alamos National Laboratory P.O. Box 1663, Mailstop E529 Los Alamos NM 87544 USA acevans@lanl.gov.
Abstract:
Synchrotron radiation electronic circular dichroism (SRECD) and anisotropy spectroscopy for both enantiomers of a group of small non-planar chiral molecules are reported here. The experimental SRECD spectra are compared to computational ECD spectra generated using time-dependent density functional theory and a thermal averaging over relevant molecular configurations. The combination of these experimental and computational characterization methodologies for such molecules enables the prediction and understanding of the spectral behavior of other small molecules, in addition to chiroptically characterizing members of the mandelic acid family substructure. Enantiomeric purity of samples can be evaluated in comparison with these spectra and the extent of photolytic enantioinduction can also be predicted using these experimental/calculated SRECD and anisotropy spectra.
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