# Structural Sensitivity without Chirality: Observation of Magnetic Raman Optical Activity outside Resonance

## 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.

## Key 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 unique tool for analytical chemistry and potentially usable
for conformational studies of both chiral and achiral molecules in
solutions and other liquids.