Detecting multiple chiral centers in chiral molecules with high harmonic generation

Area of Science:

• Quantum optics
• Molecular spectroscopy
• Chirality studies

Background:

• Chiral molecule characterization is crucial for pharmaceuticals and biological systems.
• Analyzing complex chiral molecules with multiple stereoisomers remains a significant challenge.
• Existing methods struggle with large molecules and numerous chiral centers.

Purpose of the Study:

• To theoretically investigate high harmonic generation (HHG) sensitivity to molecular chirality.
• To explore HHG as a probe for stereoisomers in molecules with multiple chiral centers.
• To develop computational methods for reconstructing chiral information from HHG signals.

Main Methods:

• Theoretical exploration of high harmonic generation (HHG) driven by bichromatic, non-collinear lasers.
• Computational analysis of HHG spectra from chiral molecules with up to three chiral centers.
• Application of classical and deep-learning algorithms for stereoisomer mixture reconstruction.

Main Results:

• HHG spectra are imprinted with information about the handedness of each chiral center.
• Bichromatic laser-driven HHG is sensitive to the stereo-configuration of chiral molecules.
• Reconstruction algorithms achieved high fidelity in identifying unknown stereoisomer mixtures from single HHG measurements.

Conclusions:

• HHG driven by bichromatic lasers offers a sensitive method for probing molecular chirality.
• The combination of non-linear optics and machine learning enables ultra-sensitive chiral sensing.
• This approach holds promise for analyzing complex chiral systems in various scientific fields.