SUPR
Theoretical study of X-ray spectroscopy of photoinitialized C-H and Si-H activation by transition metal complexes.
Dnr:

NAISS 2023/22-461

Type:

NAISS Small Compute

Principal Investigator:

Timo Dederichs

Affiliation:

Uppsala universitet

Start Date:

2023-04-24

End Date:

2024-05-01

Primary Classification:

10302: Atom and Molecular Physics and Optics

Webpage:

Allocation

Abstract

The activation of C-H and Si-H bonds remains one of the major challenges in modern synthetic chemistry. Photoinduced activation of these bonds by transition metal complexes represents a powerful and promising option for future syntheses. Time-resolved X-ray spectroscopy of such complexes provides insights into the electronic structure of these compounds. Theoretical calculations of time-resolved XAS and RIXS spectra are essential for the interpretation of the measured data.