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: |
NAISS 2024/22-9 |
| Project Type: |
NAISS Small Compute |
| Principal Investigator: |
Ambar Banerjee <ambar.banerjee@physics.uu.se> |
| Affiliation: |
Uppsala universitet |
| Duration: |
2024-02-01 – 2025-02-01 |
| 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.
