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:

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.