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Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray
Kasper S Kjær1,2,3, Tim B Van Driel4, Tobias C B Harlang2,3
1PULSE Institute , SLAC National Accelerator Laboratory , Stanford University , Menlo Park , California 94025 , USA . Email: kaspersk@gmail.com ;
Chemical Science
|July 12, 2019
Summary
New X-ray techniques reveal the intricate pathways of light-driven molecular reactions in transition metals. This method precisely maps excited states, detailing spin crossover mechanisms in iron complexes.
Area of Science:
- Physical Chemistry
- Ultrafast Spectroscopy
- Materials Science
Background:
- Light-driven molecular reactions depend on excited state potential energy landscapes, including conical intersections and intersystem crossing points.
- Understanding these non-adiabatic effects is crucial for controlling chemical reactions but experimentally challenging.
- Current methods for characterizing state intersections are highly system-dependent.
Purpose of the Study:
- To develop and demonstrate a robust experimental method for mapping excited state reaction dynamics.
- To identify and characterize conical intersections and intersystem crossing points in 3d transition metal systems.
- To elucidate the mechanism of light-induced spin crossover in [Fe(2,2'-bipyridine)3]2+.
Main Methods:
- Simultaneous X-ray diffuse scattering and X-ray emission spectroscopy.
- Sub-70 femtosecond time-resolution to capture ultrafast dynamics.
- Modeling of experimental data to determine reaction trajectories and identify key intersections.
Main Results:
- The combined spectroscopic approach provides a solid foundation for mechanistic studies of excited state reactions.
- Dominant reaction pathways and critical state intersections were identified through data modeling.
- Parts of the potential energy landscape governing the spin crossover in [Fe(2,2'-bipyridine)3]2+ were explicitly mapped.
Conclusions:
- Simultaneous X-ray diffuse scattering and X-ray emission spectroscopy offer a powerful tool for studying light-triggered molecular dynamics.
- This technique enables detailed mapping of reactive trajectories in 3d transition metal systems.
- The approach is expected to advance the understanding of complex photochemical processes.
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