Structural Sensitivity without Chirality: Observation of Magnetic Raman Optical Activity outside Resonance
Moumita Das, Petr Bouř
TL;DR
Magnetic Raman optical activity (MROA) is found in many organic molecules even when not under resonance conditions, offering a new way to study molecular structure and conformation.
Contribution
MROA is observed in non-resonant conditions and shown to be sensitive to molecular conformation, expanding its applicability in analytical chemistry.
Findings
MROA is present in many common organic molecules outside resonance conditions.
MROA intensities depend strongly on molecular conformation.
DFT simulations align with experimental MROA spectral trends.
Abstract
Magnetic Raman optical activity (MROA) has been considered to be confined to a few systems fulfilling the resonance conditions. In a far-from-resonance (FFR) case when the systems do not absorb the excitation radiation, it has not been reported. However, we find it present in many common organic molecules. The underlying theory was elaborated, and a procedure for quantum chemical simulations of MROA intensities was implemented. The spectral features predicted at the density functional theory (DFT) level reasonably agree with the observations, describe the trends in the experimental data, and allow one to understand the phenomenon more deeply. It appears that not only do molecules have specific MROA patterns but the intensities are also very much dependent on the conformation. The sensitivity to the structure in solutions without the need for intrinsic molecular chirality makes MROA a…
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Taxonomy
TopicsMolecular spectroscopy and chirality · Advanced NMR Techniques and Applications · Origins and Evolution of Life