Theoretical study of XRay spectroscopic signatures and energetics of photo-dissociation and photo-initiated C-H activation by transition metal carbonyls.
Title: |
Theoretical study of XRay spectroscopic signatures and energetics of photo-dissociation and photo-initiated C-H activation by transition metal carbonyls. |
DNr: |
SNIC 2022/22-1254 |
Project Type: |
SNIC Small Compute |
Principal Investigator: |
Ambar Banerjee <ambar.banerjee@physics.uu.se> |
Affiliation: |
Uppsala universitet |
Duration: |
2023-01-05 – 2024-02-01 |
Classification: |
10402 |
Homepage: |
https://katalog.uu.se/empinfo/?id=N21-1828 |
Keywords: |
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Abstract
Photochemistry of transition metal complex is of interest to both fundamental chemistry research and applications towards clean energy resources. Photo-initiated C-H activation by transition metal complexes provides a useful tool to clean synthesis and C functionalization. The understanding of the photochemistry and photo-initiated C-H activation gives crucial understanding into the electronic structure changes involved in these processes and helps design more efficient complexes. Here in this proposal, we aim to model the photo-chemistry of transition metal complexes. This includes modelling excited state dissociation pathways, and the energy landscape scape for the reactivity of the photo-products using quantum chemical methods. The spectroscopic signatures with include XAs and RIXS for these species are also to computed and time-resolved XAS/RIXS will be modeled and interpreted against the latest experimentally measurement spectra.