Detecting multiple chirality centers in chiral molecules with high harmonic generation

(submitted), (2021)

Detecting multiple chirality centers in chiral molecules with high harmonic generation

Ofer Neufeld, Omri Wengrowicz, Or Peleg, Angel Rubio, Oren Cohen

Characterizing chirality is highly important for applications in the pharmaceutical industry, as well as in the study of dynamical chemical and biological systems. However, this task has remained challenging, especially due to the ongoing increasing complexity and size of the molecular structure of drugs and active compounds. In particular, large molecules with many active chirality centers are today ubiquitous, but remain difficult to structurally analyze due to their high number of stereoisomers. Here we theoretically explore the sensitivity of high harmonic generation (HHG) to the chirality of molecules with a varying number of active chiral centers. We find that HHG driven by bi-chromatic non-collinear lasers is a sensitive probe for the stereo-configuration of a chiral molecule. We first show through calculations (from benchmark chiral molecules with up to three chirality centers) that the HHG spectrum is imprinted with information about the handedness of each chirality center in the driven molecule. Next, we show that using both classical- and deep-learning-based reconstruction algorithms, the composition of an unknown mixture of stereoisomers can be reconstructed with high fidelity by a single-shot HHG measurement. Our work illustrates how the combination of non-linear optics and machine learning might open routes for ultra-sensitive sensing in chiral systems.

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We acknowledge financial support from the European Research Council (ERC) grant ERC-2015-AdG-694097, and the ERC under the European Union’s Horizon 2020 research and innovation programme (819440-TIMP). We also acknowledge financial support from KAMIN program by the Israel Innovation Authority. This work was supported by the Cluster of Excellence Advanced Imaging of Matter (AIM), Grupos Consolidados (IT1249-19) and SFB925. The Flatiron Institute is a division of the Simons Foundation. O.N. gratefully acknowledges the support of the Adams Fellowship Program of the Israel Academy of Sciences and Humanities, support from the Alexander von Humboldt foundation, and support from the Schmidt Science Fellowship.

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