A new route for enantio-sensitive structure determination by photoelectron scattering on molecules in the gas phase

Kilian Fehre; Nikolay M. Novikovskiy; Sven Grundmann; Gregor Kastirke; Sebastian Eckart; Florian Trinter; Jonas Rist; Alexander Hartung; Daniel Trabert; Christian Janke; Martin Pitzer; Stefan Zeller; Florian Wiegandt; Miriam Weller; Max Kircher; Giammarco Nalin; Max Hofmann; Lothar Ph. H. Schmidt; André Knie; Andreas Hans; Ltaief Ben Ltaief; Arno Ehresmann; Robert Berger; Hironobu Fukuzawa; Kiyoshi Ueda; Horst Schmidt-Böcking; Joshua B. Williams; Till Jahnke; Reinhard Dörner; Philipp V. Demekhin; Markus S. Schöffler

doi:10.1039/D2CP03090J

A new route for enantio-sensitive structure determination by photoelectron scattering on molecules in the gas phase

Kilian Fehre,*^a Nikolay M. Novikovskiy,

^bc Sven Grundmann,

^a Gregor Kastirke,^a Sebastian Eckart,

^a Florian Trinter,

^ad Jonas Rist,^a Alexander Hartung,^a Daniel Trabert,^a Christian Janke,^a Martin Pitzer,^a Stefan Zeller,^a Florian Wiegandt,^a Miriam Weller,^a Max Kircher,^a Giammarco Nalin,

^a Max Hofmann,^a Lothar Ph. H. Schmidt,^a André Knie,^b Andreas Hans,

^b Ltaief Ben Ltaief,

^b Arno Ehresmann,

^b Robert Berger,^e Hironobu Fukuzawa,

^f Kiyoshi Ueda,^f Horst Schmidt-Böcking,^a Joshua B. Williams,^g Till Jahnke,

^h Reinhard Dörner,^a Philipp V. Demekhin

*^b and Markus S. Schöffler

*^a

Author affiliations

* Corresponding authors

^a Institut für Kernphysik, Goethe-Universität Frankfurt, Max-von-Laue-Straße 1, Frankfurt am Main, Germany
E-mail: fehre@atom.uni-frankfurt.de, schoeffler@atom.uni-frankfurt.de

^b Institut für Physik und CINSaT, Universität Kassel, Heinrich-Plett-Straße 40, Kassel, Germany
E-mail: demekhin@physik.uni-kassel.de

^c Institute of Physics, Southern Federal University, Rostov-on-Don, Russia

^d Molecular Physics, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, Berlin, Germany

^e Department of Chemistry, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, Marburg, Germany

^f Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai, Japan

^g Department of Physics, University of Nevada, Reno, Nevada, USA

^h European XFEL GmbH, Holzkoppel 4, Schenefeld, Germany

Abstract

X-Ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas phase address cases in which molecular crystals cannot be generated or the interaction-free molecular structure is to be addressed. Such studies usually yield partial geometrical information, such as interatomic distances. Here, we present a complementary approach, which allows obtaining insight into the structure, handedness, and even detailed geometrical features of molecules in the gas phase. Our approach combines Coulomb explosion imaging, the information that is encoded in the molecular-frame diffraction pattern of core–shell photoelectrons and ab initio computations. Using a loop-like analysis scheme, we are able to deduce specific molecular coordinates with sensitivity even to the handedness of chiral molecules and the positions of individual atoms, e.g., protons.

This article is part of the themed collection: Ions, electrons, coincidences and dynamics: Festschrift for John H.D. Eland

Physical Chemistry Chemical Physics

A new route for enantio-sensitive structure determination by photoelectron scattering on molecules in the gas phase

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A new route for enantio-sensitive structure determination by photoelectron scattering on molecules in the gas phase

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