Molecular spectroscopy and chirality

Chirality — the property of a molecule that makes it non-superimposable on its mirror image — has profound consequences in chemistry and medicine, since two mirror-image forms of the same compound can behave entirely differently in biological systems. Chiroptical spectroscopy studies how chiral molecules interact with polarized light, using techniques such as vibrational circular dichroism and optical rotation measurements to determine which mirror-image form, or absolute configuration, a given sample actually has. These experimental measurements are increasingly paired with quantum-chemical calculations, particularly density functional theory, to interpret complex spectra and resolve the three-dimensional structures of natural products that are too intricate for traditional crystallography alone. Active challenges include improving the accuracy of computational predictions for flexible molecules that adopt multiple conformations in solution, and extending these methods reliably to larger, more structurally complex compounds found in nature.

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Keywords

Chiroptical SpectroscopyAbsolute ConfigurationNMRDensity Functional TheoryVibrational Circular DichroismOptical Rotation