Molecular spectroscopy and chirality

Chirality—the property by which a molecule and its mirror image are non-superimposable—has profound consequences in chemistry and biology, since two mirror-image compounds can behave entirely differently in living systems. Chiroptical spectroscopy addresses how chiral molecules interact distinctively with polarized light, using techniques such as vibrational circular dichroism and optical rotation measurements, often paired with NMR and density functional theory calculations, to determine a molecule's absolute configuration and three-dimensional structure without needing to grow a crystal. This combination of experiment and computation has become especially valuable for natural products, which are frequently isolated in minute quantities and exhibit complex, flexible structures that resist simpler analytical approaches. Active challenges include improving the accuracy of computational predictions for highly flexible molecules that adopt multiple conformations in solution, and extending these methods reliably to larger, more structurally intricate compounds.

Works

108,361

Total citations

1,272,239

Keywords

Chiroptical SpectroscopyAbsolute ConfigurationNMRDensity Functional TheoryVibrational Circular DichroismOptical Rotation