Bonn 2025 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 20: Poster – Molecular Spectroscopy and Dynamics
MO 20.5: Poster
Mittwoch, 12. März 2025, 17:00–19:00, Tent
Investigating Photoinduced Dynamics of a 1,4-Azaborine with Time-Resolved X-ray Spectroscopy — •Katharina Theil1, Ingo Fischer1, Jonas Fackelmayer1, Merlin Heß1, Holger Braunschweig1, Constant Schouder2, Dennis Mayer3, Fabiano Lever3, Xiaojun Wang3, Rui Pan3, Ulrike Frühling3, Christina Papadopoulou3, Markus Gühr3, Xincheng Miao1, Simone Veglianti1, and Roland Mitric1 — 1University of Würzburg, Germany — 2ISMO, ParisSaclay University, France — 3DESY, Hamburg, Germany
Azaborines are molecules containing boron and nitrogen, offering unique electronic properties by replacing carbon bonds in organic compounds. This makes them promising for energy and electronic applications, such as optoelectronics and singlet fission materials. In this study, the ultrafast dynamics of the non-commercial 1,4-di-tert-butyl-azaborine were studied using time-resolved X-ray photoelectron spectroscopy. Experiments at FLASH2 at DESY used a pump-probe setup to investigate boron-specific electronic changes after UV excitation. Key processes, including fast relaxation via a conical intersection and slower long-term dynamics, were observed. Supported by static theoretical calculations and quantum dynamic simulations, the study provided insights into excitation energies, long-lived reaction products, and detailed relaxation pathways. These findings highlight the potential of 1,4-azaborines as versatile building blocks for optoelectronic materials, where understanding ultrafast dynamics is key to optimizing performance.
Keywords: Free Electron Laser; X-Ray Photoelectron Spectroscopy; Time Resolved Spectroscopy; Non-Adiabatic Molecular Dynamics; Energy Gap Tuning