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  Detecting multiple chiral centers in chiral molecules with high harmonic generation

Neufeld, O., Wengrowicz, O., Peleg, O., Rubio, A., & Cohen, O. (2022). Detecting multiple chiral centers in chiral molecules with high harmonic generation. Optics Express, 30(3), 3729-3740. doi:10.1364/OE.445743.

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https://arxiv.org/abs/2110.05307 (Preprint)
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https://doi.org/10.1364/OE.445743 (Publisher version)
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 Creators:
Neufeld, O.1, 2, 3, Author              
Wengrowicz, O.3, Author
Peleg, O.3, Author
Rubio, A.1, 2, 4, Author              
Cohen, O.3, Author
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free-Electron Laser Science, ou_persistent22              
3Technion – Israel Institute of Technology, Physics Department and Solid State Institute, ou_persistent22              
4Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              

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 Abstract: Characterizing chiral 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 chiral 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 chiral 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 chiral centers) that the HHG spectrum is imprinted with information about the handedness of each chiral 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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Language(s): eng - English
 Dates: 2022-01-072021-10-122022-01-072022-01-202022-01-31
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2110.05307
DOI: 10.1364/OE.445743
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Project name : -
Grant ID : 819440
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)
Project name : This work was supported by the Cluster of Excellence Advanced Imaging of Matter (AIM), Grupos Consolidados (IT1249-19) and SFB925.
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Title: Optics Express
  Abbreviation : Opt. Express
Source Genre: Journal
 Creator(s):
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Publ. Info: Washington, DC : Optical Society of America
Pages: - Volume / Issue: 30 (3) Sequence Number: - Start / End Page: 3729 - 3740 Identifier: ISSN: 1094-4087
CoNE: https://pure.mpg.de/cone/journals/resource/954925609918